MiMeDB: Showing metabocard for Talaroketal A (MMDBc0000919)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 18:38:44 UTC

Update Date

2022-08-31 06:17:19 UTC

Metabolite ID

MMDBc0000919

Metabolite Identification

Common Name

Talaroketal A

Description

Talaroketal A belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. Based on a literature review very few articles have been published on Talaroketal A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142120382D          

 51 59  0  0  1  0            999 V2000
    2.8756    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    7.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    5.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    6.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    4.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    1.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    2.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    6.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7467    5.9447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1699    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    4.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    4.4664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2416    2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    3.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    4.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    3.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    2.5243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5726    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    3.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    4.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    3.2428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3264    5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    3.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    3.9606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4833    5.5732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6368    2.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    1.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    4.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    5.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    3.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    5.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    6.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    2.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    5.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    6.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    5.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196    3.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    2.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  1  0  0  0
 13  9  1  0  0  0  0
 14  4  1  6  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  2  0  0  0  0
 29 20  1  0  0  0  0
 29 26  1  0  0  0  0
 30 23  2  0  0  0  0
 30 28  1  0  0  0  0
 31 26  1  0  0  0  0
 32 22  1  0  0  0  0
 33 21  1  0  0  0  0
 34 10  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  1  1  0  0  0
 34 31  1  0  0  0  0
 35  8  1  0  0  0  0
 35 14  1  0  0  0  0
 36 15  2  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 29  2  0  0  0  0
 40 32  2  0  0  0  0
 41 33  2  0  0  0  0
 42 10  1  0  0  0  0
 42 32  1  0  0  0  0
 43  9  1  0  0  0  0
 35 43  1  1  0  0  0
 44 15  1  0  0  0  0
 44 31  1  0  0  0  0
 45 18  1  0  0  0  0
 45 33  1  0  0  0  0
 46 30  1  0  0  0  0
 46 35  1  0  0  0  0
 13 47  1  6  0  0  0
 14 48  1  1  0  0  0
 18 49  1  1  0  0  0
 26 50  1  6  0  0  0
 31 51  1  1  0  0  0
M  END


  Mrv1652305142120382D          

 51 59  0  0  1  0            999 V2000
    2.8756    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    7.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    5.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    6.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    4.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    1.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    2.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    6.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7467    5.9447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1699    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    4.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    4.4664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2416    2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    3.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    4.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    3.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    2.5243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5726    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    3.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    4.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    3.2428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3264    5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    3.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    3.9606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4833    5.5732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6368    2.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    1.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    4.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    5.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    3.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    5.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    6.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    2.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    5.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    6.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    5.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196    3.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    2.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  1  0  0  0
 13  9  1  0  0  0  0
 14  4  1  6  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  2  0  0  0  0
 29 20  1  0  0  0  0
 29 26  1  0  0  0  0
 30 23  2  0  0  0  0
 30 28  1  0  0  0  0
 31 26  1  0  0  0  0
 32 22  1  0  0  0  0
 33 21  1  0  0  0  0
 34 10  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  1  1  0  0  0
 34 31  1  0  0  0  0
 35  8  1  0  0  0  0
 35 14  1  0  0  0  0
 36 15  2  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 29  2  0  0  0  0
 40 32  2  0  0  0  0
 41 33  2  0  0  0  0
 42 10  1  0  0  0  0
 42 32  1  0  0  0  0
 43  9  1  0  0  0  0
 35 43  1  1  0  0  0
 44 15  1  0  0  0  0
 44 31  1  0  0  0  0
 45 18  1  0  0  0  0
 45 33  1  0  0  0  0
 46 30  1  0  0  0  0
 46 35  1  0  0  0  0
 13 47  1  6  0  0  0
 14 48  1  1  0  0  0
 18 49  1  1  0  0  0
 26 50  1  6  0  0  0
 31 51  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000919

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C)CO[C@]2(C[C@]3([H])OC(=O)C4=C(O)C=C(C)C5=C4C3=C(O2)C2=C5[C@@]3([H])C(=O)C4=C5C(=C(O)C=C4C)C(=O)OC[C@@]25[C@@]3([H])OC(C)=O)[C@]1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O11/c1-11-6-16(37)21-24-19(11)25-26-29(39)20-12(2)7-17(38)22-27(20)34(10-42-32(22)40,31(26)44-15(5)36)28(25)30-23(24)18(45-33(21)41)8-35(46-30)14(4)13(3)9-43-35/h6-7,13-14,18,26,31,37-38H,8-10H2,1-5H3/t13-,14+,18-,26-,31-,34-,35-/m0/s1

> <INCHI_KEY>
DRXWKPQGLRATIJ-CNQDJGARSA-N

> <FORMULA>
C35H30O11

> <MOLECULAR_WEIGHT>
626.614

> <EXACT_MASS>
626.178811786

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.95922898068529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3'R,4'R,13R,22S,24S,28S)-8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,27}.0^{22,26}.0^{11,29}]nonacosane-24,2'-oxolan]-1(26),2(14),7,9,11(29),15(27),16,18-octaen-28-yl acetate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
5.912413029333333

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.585725381649562

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.002375960218258

> <JCHEM_PKA_STRONGEST_BASIC>
-4.261069636479465

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
170.7216

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3'R,4'R,13R,22S,24S,28S)-8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,27}.0^{22,26}.0^{11,29}]nonacosane-24,2'-oxolan]-1(26),2(14),7,9,11(29),15(27),16,18-octaen-28-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       5.368   2.041   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.247   3.868   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.593  14.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.557  11.706   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.086   2.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.738   2.803   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.050   6.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.942   9.857   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.882  12.866   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.144   8.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.298   3.349   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.058   5.350   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.362  12.619   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.127  11.097   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.317   3.875   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.931   3.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.492   7.989   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.189   8.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.051   4.869   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.473   5.609   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.684   5.297   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.052   8.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.997   7.363   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.244   5.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.611   5.415   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.127   4.712   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.069   7.117   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.350   7.019   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.525   4.394   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.557   7.909   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.872   6.053   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.609   9.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.877   6.271   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.713   7.393   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.502  10.403   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.189   4.030   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.296   2.952   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.707   9.038   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.232   2.845   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.511  10.929   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.443   5.950   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.124  10.098   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.587  11.497   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.417   5.480   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.629   7.791   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.309   9.429   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0       3.844  12.360   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.906  10.159   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.437   6.817   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.610   3.250   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.290   5.451   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   15                                                            
CONECT    6   11   16                                                       
CONECT    7   12   17                                                       
CONECT    8   18   35                                                       
CONECT    9   13   43                                                       
CONECT   10   34   42                                                       
CONECT   11    1    6   19                                                  
CONECT   12    2    7   20                                                  
CONECT   13    3    9   14   47                                             
CONECT   14    4   13   35   48                                             
CONECT   15    5   36   44                                                  
CONECT   16    6   21   37                                                  
CONECT   17    7   22   38                                                  
CONECT   18    8   23   45   49                                             
CONECT   19   11   24   25                                                  
CONECT   20   12   27   29                                                  
CONECT   21   16   24   33                                                  
CONECT   22   17   27   32                                                  
CONECT   23   18   24   30                                                  
CONECT   24   19   21   23                                                  
CONECT   25   19   26   28                                                  
CONECT   26   25   29   31   50                                             
CONECT   27   20   22   34                                                  
CONECT   28   25   30   34                                                  
CONECT   29   20   26   39                                                  
CONECT   30   23   28   46                                                  
CONECT   31   26   34   44   51                                             
CONECT   32   22   40   42                                                  
CONECT   33   21   41   45                                                  
CONECT   34   10   27   28   31                                             
CONECT   35    8   14   43   46                                             
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   29                                                            
CONECT   40   32                                                            
CONECT   41   33                                                            
CONECT   42   10   32                                                       
CONECT   43    9   35                                                       
CONECT   44   15   31                                                       
CONECT   45   18   33                                                       
CONECT   46   30   35                                                       
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   18                                                            
CONECT   50   26                                                            
CONECT   51   31                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  118    0
END

Synonyms

Not Available

Molecular Formula

C₃₅H₃₀O₁₁

Average Mass

626.614

Monoisotopic Mass

626.178811786

IUPAC Name

(3S,3'R,4'R,13R,22S,24S,28S)-8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,27}.0^{22,26}.0^{11,29}]nonacosane-24,2'-oxolan]-1(26),2(14),7,9,11(29),15(27),16,18-octaen-28-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(C)CO[C@]2(C[C@]3([H])OC(=O)C4=C(O)C=C(C)C5=C4C3=C(O2)C2=C5[C@@]3([H])C(=O)C4=C5C(=C(O)C=C4C)C(=O)OC[C@@]25[C@@]3([H])OC(C)=O)[C@]1([H])C

InChI Identifier

InChI=1S/C35H30O11/c1-11-6-16(37)21-24-19(11)25-26-29(39)20-12(2)7-17(38)22-27(20)34(10-42-32(22)40,31(26)44-15(5)36)28(25)30-23(24)18(45-33(21)41)8-35(46-30)14(4)13(3)9-43-35/h6-7,13-14,18,26,31,37-38H,8-10H2,1-5H3/t13-,14+,18-,26-,31-,34-,35-/m0/s1

InChI Key

DRXWKPQGLRATIJ-CNQDJGARSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Dibenzocycloheptenes

Sub Class

Not Available

Direct Parent

Dibenzocycloheptenes

Alternative Parents

Substituents

Dibenzocycloheptene
Naphthopyran
2-naphthol
2-benzopyran
1-benzopyran
Tetralin
Naphthalene
Isochromane
Benzopyran
Chromane
Tricarboxylic acid or derivatives
Indane
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Ketal
Pyran
Vinylogous acid
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	3.46	ALOGPS
logP	5.91	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	170.72 m³·mol⁻¹	ChemAxon
Polarizability	62.96 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436240

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132603469

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Talaroketal A (MMDBc0000919)

MOL for #<Metabolite:0x00007fed16872bd8>

3D MOL for #<Metabolite:0x00007fed16872bd8>

3D SDF for #<Metabolite:0x00007fed16872bd8>

3D-SDF for #<Metabolite:0x00007fed16872bd8>

PDB for #<Metabolite:0x00007fed16872bd8>

3D PDB for #<Metabolite:0x00007fed16872bd8>

SMILES for #<Metabolite:0x00007fed16872bd8>

INCHI for #<Metabolite:0x00007fed16872bd8>

Structure for #<Metabolite:0x00007fed16872bd8>

3D Structure for #<Metabolite:0x00007fed16872bd8>