MiMeDB: Showing metabocard for Chaetoglobosin T (MMDBc0001585)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 19:48:59 UTC

Update Date

2022-08-31 06:18:19 UTC

Metabolite ID

MMDBc0001585

Metabolite Identification

Common Name

Chaetoglobosin T

Description

Based on a literature review very few articles have been published on (3S,4S,6aS,10S,13S,17aR,17bR)-1,13-dihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,13H,14H,17H,17bH-cyclotrideca[e]isoindol-17-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142121492D          

 48 52  0  0  1  0            999 V2000
    6.0115    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    6.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    6.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    5.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    6.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    3.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368    2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    1.7531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6604    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    3.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    2.5597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2141    4.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    1.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2320    5.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    5.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    3.0564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4234    3.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9146    2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1976    1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    1.7450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0462    4.8141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    2.6595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    4.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    2.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    1.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -0.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    4.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -0.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    3.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    2.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    2.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    0.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    3.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    3.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    1.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  2  0  0  0  0
 19  1  1  1  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  2  0  0  0  0
 21  3  1  0  0  0  0
 21 15  2  0  0  0  0
 22  4  1  6  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 10  1  0  0  0  0
 24 16  1  0  0  0  0
 25 11  2  0  0  0  0
 25 23  1  0  0  0  0
 26 12  2  0  0  0  0
 26 25  1  0  0  0  0
 27 17  1  1  0  0  0
 28 13  1  0  0  0  0
 28 21  1  0  0  0  0
 29 14  1  0  0  0  0
 30 22  1  0  0  0  0
 30 27  1  0  0  0  0
 32 24  1  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  6  0  0  0
 33 18  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  2  0  0  0  0
 28 35  1  1  0  0  0
 36 29  2  0  0  0  0
 37 31  1  0  0  0  0
 38  7  1  0  0  0  0
 39  8  1  0  0  0  0
 40 10  1  0  0  0  0
 41 14  1  0  0  0  0
 42 15  1  0  0  0  0
 19 43  1  6  0  0  0
 22 44  1  1  0  0  0
 24 45  1  1  0  0  0
 27 46  1  6  0  0  0
 28 47  1  1  0  0  0
 30 48  1  1  0  0  0
M  END


  Mrv1652305142121492D          

 48 52  0  0  1  0            999 V2000
    6.0115    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    6.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    6.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    5.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    6.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    3.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368    2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    1.7531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6604    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    3.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    2.5597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2141    4.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    1.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2320    5.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    5.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    3.0564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4234    3.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9146    2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1976    1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    1.7450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0462    4.8141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    2.6595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    4.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    2.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    1.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -0.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    4.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -0.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    3.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    2.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    2.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    0.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    3.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    3.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    1.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  2  0  0  0  0
 19  1  1  1  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  2  0  0  0  0
 21  3  1  0  0  0  0
 21 15  2  0  0  0  0
 22  4  1  6  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 10  1  0  0  0  0
 24 16  1  0  0  0  0
 25 11  2  0  0  0  0
 25 23  1  0  0  0  0
 26 12  2  0  0  0  0
 26 25  1  0  0  0  0
 27 17  1  1  0  0  0
 28 13  1  0  0  0  0
 28 21  1  0  0  0  0
 29 14  1  0  0  0  0
 30 22  1  0  0  0  0
 30 27  1  0  0  0  0
 32 24  1  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  6  0  0  0
 33 18  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  2  0  0  0  0
 28 35  1  1  0  0  0
 36 29  2  0  0  0  0
 37 31  1  0  0  0  0
 38  7  1  0  0  0  0
 39  8  1  0  0  0  0
 40 10  1  0  0  0  0
 41 14  1  0  0  0  0
 42 15  1  0  0  0  0
 19 43  1  6  0  0  0
 22 44  1  1  0  0  0
 24 45  1  1  0  0  0
 27 46  1  6  0  0  0
 28 47  1  1  0  0  0
 30 48  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001585

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1=C([H])C(=O)[C@@]23C(O)=N[C@@]([H])(CC4=CNC5=CC=CC=C45)[C@]2([H])[C@]([H])(C)C(C)=C[C@]3([H])\C([H])=C([H])/C[C@]([H])(C)\C([H])=C(C)/[C@@]([H])(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N2O3/c1-19-9-7-10-24-16-20(2)22(4)30-27(17-23-18-33-26-12-6-5-11-25(23)26)34-31(37)32(24,30)29(36)14-8-13-28(35)21(3)15-19/h5-8,10-12,14-16,18-19,22,24,27-28,30,33,35H,9,13,17H2,1-4H3,(H,34,37)/b10-7-,14-8+,21-15-/t19-,22+,24-,27-,28-,30-,32+/m0/s1

> <INCHI_KEY>
KJNZESBAHPOZTI-GSXRLBDOSA-N

> <FORMULA>
C32H38N2O3

> <MOLECULAR_WEIGHT>
498.667

> <EXACT_MASS>
498.288243092

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6aS,10S,13S,17aR,17bR)-1,13-dihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,13H,14H,17H,17bH-cyclotrideca[e]isoindol-17-one

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.972977619270667

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.149009196188775

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.901233864177942

> <JCHEM_PKA_STRONGEST_BASIC>
5.640854144852902

> <JCHEM_POLAR_SURFACE_AREA>
85.67999999999999

> <JCHEM_REFRACTIVITY>
152.3192

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6aS,10S,13S,17aR,17bR)-1,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,13H,14H,17bH-cyclotrideca[e]isoindol-17-one

> <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      11.221   2.730   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.367   3.641   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.678   7.118   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.611   6.171   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.179  12.223   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.725  12.731   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.547   1.284   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.267   7.251   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.908   2.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.007   1.280   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.466  10.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.558  11.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.761   7.623   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.116   6.227   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.962   4.802   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.176   2.120   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.492   7.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.792   7.721   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.780   3.272   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.833   3.513   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.412   6.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.955   4.778   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.266   8.165   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.641   1.992   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.300   9.705   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.846  10.212   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.298   5.705   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.257   7.258   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.574   4.786   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.420   4.650   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.236   3.452   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.763   3.257   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -0.086   8.986   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       1.948   4.964   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       8.969   8.624   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.176   5.431   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.181   2.330   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0       7.919  -0.211   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.071   8.779   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.642  -0.216   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.575   5.733   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      11.490   4.991   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.242   1.803   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.489   4.906   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.623   0.837   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.149   6.731   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.545   5.893   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.298   3.385   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7    9   10   38                                                  
CONECT    8   13   14   39                                                  
CONECT    9    7   19                                                       
CONECT   10    7   24   40                                                  
CONECT   11    5   25                                                       
CONECT   12    6   26                                                       
CONECT   13    8   28                                                       
CONECT   14    8   29   41                                                  
CONECT   15   19   21   42                                                  
CONECT   16   20   24                                                       
CONECT   17   23   27                                                       
CONECT   18   23   33                                                       
CONECT   19    1    9   15   43                                             
CONECT   20    2   16   22                                                  
CONECT   21    3   15   28                                                  
CONECT   22    4   20   30   44                                             
CONECT   23   17   18   25                                                  
CONECT   24   10   16   32   45                                             
CONECT   25   11   23   26                                                  
CONECT   26   12   25   33                                                  
CONECT   27   17   30   34   46                                             
CONECT   28   13   21   35   47                                             
CONECT   29   14   32   36                                                  
CONECT   30   22   27   32   48                                             
CONECT   31   32   34   37                                                  
CONECT   32   24   29   30   31                                             
CONECT   33   18   26                                                       
CONECT   34   27   31                                                       
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   31                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   19                                                            
CONECT   44   22                                                            
CONECT   45   24                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   30                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₃₈N₂O₃

Average Mass

498.667

Monoisotopic Mass

498.288243092

IUPAC Name

(3S,4S,6aS,10S,13S,17aR,17bR)-1,13-dihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,13H,14H,17H,17bH-cyclotrideca[e]isoindol-17-one

Traditional Name

(3S,4S,6aS,10S,13S,17aR,17bR)-1,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,13H,14H,17bH-cyclotrideca[e]isoindol-17-one

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=O)[C@@]23C(O)=N[C@@]([H])(CC4=CNC5=CC=CC=C45)[C@]2([H])[C@]([H])(C)C(C)=C[C@]3([H])\C([H])=C([H])/C[C@]([H])(C)\C([H])=C(C)/[C@@]([H])(O)C1

InChI Identifier

InChI=1S/C32H38N2O3/c1-19-9-7-10-24-16-20(2)22(4)30-27(17-23-18-33-26-12-6-5-11-25(23)26)34-31(37)32(24,30)29(36)14-8-13-28(35)21(3)15-19/h5-8,10-12,14-16,18-19,22,24,27-28,30,33,35H,9,13,17H2,1-4H3,(H,34,37)/b10-7-,14-8+,21-15-/t19-,22+,24-,27-,28-,30-,32+/m0/s1

InChI Key

KJNZESBAHPOZTI-GSXRLBDOSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	5.29	ALOGPS
logP	4.97	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	5.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	152.32 m³·mol⁻¹	ChemAxon
Polarizability	0 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

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	Human feces	Metabolic reconstruction

Exposure Sources

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Chaetoglobosin T (MMDBc0001585)

MOL for #<Metabolite:0x00007fdb3a0e2d20>

3D MOL for #<Metabolite:0x00007fdb3a0e2d20>

3D SDF for #<Metabolite:0x00007fdb3a0e2d20>

3D-SDF for #<Metabolite:0x00007fdb3a0e2d20>

PDB for #<Metabolite:0x00007fdb3a0e2d20>

3D PDB for #<Metabolite:0x00007fdb3a0e2d20>

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INCHI for #<Metabolite:0x00007fdb3a0e2d20>

Structure for #<Metabolite:0x00007fdb3a0e2d20>

3D Structure for #<Metabolite:0x00007fdb3a0e2d20>