MiMeDB: Showing metabocard for (2R,4bS,6aS,12bS,12cR,14aS)-2'-hydroxypaxilline (MMDBc0007797)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:51:28 UTC

Update Date

2022-08-31 06:27:45 UTC

Metabolite ID

MMDBc0007797

Metabolite Identification

Common Name

(2R,4bS,6aS,12bS,12cR,14aS)-2'-hydroxypaxilline

Description

CHEMBL2408943 belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on CHEMBL2408943.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102512D          

 36 41  0  0  1  0            999 V2000
   -1.1287    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -0.9410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7005   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    0.8949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3959    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7904    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6410   -0.1202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2193   -0.2643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8111    0.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    0.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   -0.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    1.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -0.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    1.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  2  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  2  0  0  0  0
 19  7  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  2  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24 14  1  0  0  0  0
 23 24  1  1  0  0  0
 25  2  1  1  0  0  0
 25 10  1  0  0  0  0
 26  3  1  6  0  0  0
 26 15  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 30 20  2  0  0  0  0
 31 24  1  0  0  0  0
 27 32  1  6  0  0  0
 33 21  1  0  0  0  0
 33 23  1  0  0  0  0
 15 34  1  1  0  0  0
 21 35  1  6  0  0  0
 23 36  1  6  0  0  0
M  END


  Mrv1652305152102512D          

 36 41  0  0  1  0            999 V2000
   -1.1287    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -0.9410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7005   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    0.8949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3959    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7904    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6410   -0.1202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2193   -0.2643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8111    0.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    0.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   -0.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    1.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -0.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    1.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  2  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  2  0  0  0  0
 19  7  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  2  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24 14  1  0  0  0  0
 23 24  1  1  0  0  0
 25  2  1  1  0  0  0
 25 10  1  0  0  0  0
 26  3  1  6  0  0  0
 26 15  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 30 20  2  0  0  0  0
 31 24  1  0  0  0  0
 27 32  1  6  0  0  0
 33 21  1  0  0  0  0
 33 23  1  0  0  0  0
 15 34  1  1  0  0  0
 21 35  1  6  0  0  0
 23 36  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007797

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@]([H])(C(=O)C=C3[C@]1(O)CC2)C(C)(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO5/c1-24(31,14-29)23-20(30)13-18-21(33-23)9-10-25(2)26(3)15(8-11-27(18,25)32)12-17-16-6-4-5-7-19(16)28-22(17)26/h4-7,13,15,21,23,28-29,31-32H,8-12,14H2,1-3H3/t15-,21-,23-,24?,25+,26+,27+/m0/s1

> <INCHI_KEY>
YCXQGKDLXRHABX-SUWUUCHZSA-N

> <FORMULA>
C27H33NO5

> <MOLECULAR_WEIGHT>
451.563

> <EXACT_MASS>
451.235873167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.82528697397502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,7R,11S,14S)-7-(1,2-dihydroxypropan-2-yl)-11-hydroxy-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-8-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.576173294

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.774304959076591

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.986006224221406

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1108100720351812

> <JCHEM_POLAR_SURFACE_AREA>
102.78

> <JCHEM_REFRACTIVITY>
124.76019999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,11S,14S)-7-(1,2-dihydroxypropan-2-yl)-11-hydroxy-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -2.107   0.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.641   1.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.278   1.238   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.295   0.138   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.140   1.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.046  -0.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.735   2.302   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.702  -2.657   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.832   2.571   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.237   1.939   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.298  -2.025   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.457  -2.082   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.489  -0.762   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.880   2.665   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.952  -1.757   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.641  -0.131   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.232  -0.752   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.738   0.138   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.486   1.402   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.084  -0.131   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.583   1.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.206   0.397   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.071   1.402   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.475   2.033   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.392   0.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.796  -0.224   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.143  -0.493   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.981   1.727   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -4.129   1.764   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.165  -1.031   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.844   3.438   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.893  -1.394   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.178   2.302   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       5.547  -1.125   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.226   2.934   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   16                                                       
CONECT    7    5   19                                                       
CONECT    8   11   15                                                       
CONECT    9   10   21                                                       
CONECT   10    9   25                                                       
CONECT   11    8   27                                                       
CONECT   12   15   17                                                       
CONECT   13   18   20                                                       
CONECT   14   24   29                                                       
CONECT   15    8   12   26   34                                             
CONECT   16    6   17   19                                                  
CONECT   17   12   16   22                                                  
CONECT   18   13   21   27                                                  
CONECT   19    7   16   28                                                  
CONECT   20   13   23   30                                                  
CONECT   21    9   18   33   35                                             
CONECT   22   17   26   28                                                  
CONECT   23   20   24   33   36                                             
CONECT   24    1   14   23   31                                             
CONECT   25    2   10   26   27                                             
CONECT   26    3   15   22   25                                             
CONECT   27   11   18   25   32                                             
CONECT   28   19   22                                                       
CONECT   29   14                                                            
CONECT   30   20                                                            
CONECT   31   24                                                            
CONECT   32   27                                                            
CONECT   33   21   23                                                       
CONECT   34   15                                                            
CONECT   35   21                                                            
CONECT   36   23                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₃NO₅

Average Mass

451.563

Monoisotopic Mass

451.235873167

IUPAC Name

(1S,2R,5S,7R,11S,14S)-7-(1,2-dihydroxypropan-2-yl)-11-hydroxy-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-8-one

Traditional Name

(1S,2R,5S,7R,11S,14S)-7-(1,2-dihydroxypropan-2-yl)-11-hydroxy-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-8-one

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@]([H])(C(=O)C=C3[C@]1(O)CC2)C(C)(O)CO

InChI Identifier

InChI=1S/C27H33NO5/c1-24(31,14-29)23-20(30)13-18-21(33-23)9-10-25(2)26(3)15(8-11-27(18,25)32)12-17-16-6-4-5-7-19(16)28-22(17)26/h4-7,13,15,21,23,28-29,31-32H,8-12,14H2,1-3H3/t15-,21-,23-,24?,25+,26+,27+/m0/s1

InChI Key

YCXQGKDLXRHABX-SUWUUCHZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
3-alkylindole
Indole
Indole or derivatives
Dihydropyranone
Benzenoid
Pyran
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Ketone
Cyclic ketone
Dialkyl ether
Ether
Oxacycle
Azacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
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	0.0073 g/L	ALOGPS
logP	3.23	ALOGPS
logP	2.58	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.78 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	124.76 m³·mol⁻¹	ChemAxon
Polarizability	50.83 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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_4_1) - 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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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	2	Human feces; Human sputum; Human	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

30771020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71745338

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 (2R,4bS,6aS,12bS,12cR,14aS)-2'-hydroxypaxilline (MMDBc0007797)

MOL for #<Metabolite:0x00005634c2cbb0e0>

3D MOL for #<Metabolite:0x00005634c2cbb0e0>

3D SDF for #<Metabolite:0x00005634c2cbb0e0>

3D-SDF for #<Metabolite:0x00005634c2cbb0e0>

PDB for #<Metabolite:0x00005634c2cbb0e0>

3D PDB for #<Metabolite:0x00005634c2cbb0e0>

SMILES for #<Metabolite:0x00005634c2cbb0e0>

INCHI for #<Metabolite:0x00005634c2cbb0e0>

Structure for #<Metabolite:0x00005634c2cbb0e0>

3D Structure for #<Metabolite:0x00005634c2cbb0e0>