MiMeDB: Showing metabocard for Wortmannin (MMDBc0013721)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:58:34 UTC

Update Date

2022-08-31 06:36:40 UTC

Metabolite ID

MMDBc0013721

Metabolite Identification

Common Name

Wortmannin

Description

Wortmannin belongs to the class of organic compounds known as oxasteroids and derivatives. These are steroid derivatives where a carbon atom of the steroid is replaced by an oxygen atom. Wortmannin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

KWT
  Mrv0541 02241213502D          

 34 38  0  0  0  0            999 V2000
   -1.1719    0.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8844    0.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    0.8537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1719   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    2.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -0.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -0.3846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4550   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    0.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4588    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -0.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7741   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -0.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -0.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1 32  1  6  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  6  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 15  1  1  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  6  0  0  0
 17 28  2  0  0  0  0
 17 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 34  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

KWT
  Mrv0541 02241213502D          

 34 38  0  0  0  0            999 V2000
   -1.1719    0.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8844    0.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    0.8537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1719   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    2.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -0.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -0.3846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4550   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    0.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4588    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -0.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7741   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -0.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -0.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1 32  1  6  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  6  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 15  1  1  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  6  0  0  0
 17 28  2  0  0  0  0
 17 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 34  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013721

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)C[C@@]([H])(OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@]([H])(COC)[C@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1

> <INCHI_KEY>
QDLHCMPXEPAAMD-QAIWCSMKSA-N

> <FORMULA>
C23H24O8

> <MOLECULAR_WEIGHT>
428.4319

> <EXACT_MASS>
428.147117744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.988465027248495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadeca-2(10),12(19),14-trien-3-yl acetate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.4426177013333334

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.667613949704254

> <JCHEM_PKA_STRONGEST_BASIC>
-4.104431049145731

> <JCHEM_POLAR_SURFACE_AREA>
109.11

> <JCHEM_REFRACTIVITY>
106.8572

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
wortmannin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: KWT                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.188   0.824   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.518   1.594   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.858   1.594   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.188  -0.716   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.518   3.134   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.852   3.903   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.188   3.904   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.858   3.134   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.628   5.504   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.483   3.904   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.813   3.134   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.088   5.504   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.147   3.903   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.813   1.594   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.851  -1.490   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.482  -0.718   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.849  -3.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.480   0.822   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.147   0.825   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.856   0.054   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.816  -1.486   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.149  -0.715   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.312  -2.246   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.614  -1.189   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.611   1.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.518   0.058   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.092  -2.653   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.485  -3.798   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.182  -3.801   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.521  -1.486   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.855  -0.716   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -3.132   0.279   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.592  -0.530   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.260   1.909   0.000  0.00  0.00           H+0
CONECT    1    2    3    4   32                                             
CONECT    2    1    5                                                       
CONECT    3    1    8   18   20                                             
CONECT    4    1   30                                                       
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    3    7   10                                                  
CONECT    9    7   12                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10   13   14                                                  
CONECT   12    9   10                                                       
CONECT   13   11                                                            
CONECT   14   11   18   19                                                  
CONECT   15   16   17                                                       
CONECT   16   15   18   21   33                                             
CONECT   17   15   28   29                                                  
CONECT   18    3   14   16                                                  
CONECT   19   14   22   25   34                                             
CONECT   20    3                                                            
CONECT   21   16   22                                                       
CONECT   22   19   21   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   26   27                                                  
CONECT   25   19   26                                                       
CONECT   26   24   25                                                       
CONECT   27   24                                                            
CONECT   28   17                                                            
CONECT   29   17                                                            
CONECT   30    4   31                                                       
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33   16                                                            
CONECT   34   19                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

Synonyms

Value	Source
Wartmannin	ChEBI
(1S,6BR,9As,11R,11BR)-9a,11b-dimethyl-1-[(methyloxy)methyl]-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-H][2]benzopyran-11-yl acetic acid	Generator
MS-54	MeSH
MS 54	MeSH
Wortmannin	MeSH

Molecular Formula

C₂₃H₂₄O₈

Average Mass

428.4319

Monoisotopic Mass

428.147117744

IUPAC Name

(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadeca-2(10),12(19),14-trien-3-yl acetate

Traditional Name

wortmannin

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)C[C@@]([H])(OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@]([H])(COC)[C@]13C

InChI Identifier

InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1

InChI Key

QDLHCMPXEPAAMD-QAIWCSMKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxasteroids and derivatives. These are steroid derivatives where a carbon atom of the steroid is replaced by an oxygen atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxasteroids and derivatives

Direct Parent

Oxasteroids and derivatives

Alternative Parents

Substituents

2-oxasteroid
Naphthopyran
Naphthofuran
Naphthalene
Furoic acid ester
Furopyran
Furoic acid or derivatives
Aryl ketone
Dicarboxylic acid or derivatives
Pyran
Furan
Heteroaromatic compound
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cyclic ketone (CHEBI:52289 )
organic heteropentacyclic compound (CHEBI:52289 )
acetate ester (CHEBI:52289 )
delta-lactone (CHEBI:52289 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	2.31	ALOGPS
logP	1.44	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	19.67	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.11 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.86 m³·mol⁻¹	ChemAxon
Polarizability	42.99 Å³	ChemAxon
Number of Rings	5	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_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1107900000-4dd5c70d295b08c26575	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02tj-0009200000-b8aa01f046ce98266c4e	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01oy-9248000000-7f9188f58ef5f64f581b	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2009800000-bc11633a0e37de785a8f	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0553-3009300000-effc4d0fca1af2f2a30f	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9006000000-78a1a7a391528317d763	2017-07-26	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	3	Human feces	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

DB08059

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00023672

Chemspider ID

Not Available

KEGG Compound ID

C15181

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Wortmannin

METLIN ID

Not Available

PubChem Compound

312145

PDB ID

Not Available

ChEBI ID

52289

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 Wortmannin (MMDBc0013721)

MOL for #<Metabolite:0x00007fecab4592d8>

3D MOL for #<Metabolite:0x00007fecab4592d8>

3D SDF for #<Metabolite:0x00007fecab4592d8>

3D-SDF for #<Metabolite:0x00007fecab4592d8>

PDB for #<Metabolite:0x00007fecab4592d8>

3D PDB for #<Metabolite:0x00007fecab4592d8>

SMILES for #<Metabolite:0x00007fecab4592d8>

INCHI for #<Metabolite:0x00007fecab4592d8>

Structure for #<Metabolite:0x00007fecab4592d8>

3D Structure for #<Metabolite:0x00007fecab4592d8>