GOSSYPOL

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Synonyms
Status
Molecule Category Free-form
UNII XNA7DR63CQ
EPA CompTox DTXSID5023110

Structure

InChI Key QBKSWRVVCFFDOT-UHFFFAOYSA-N
Smiles Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChI
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H30O8
Molecular Weight 518.56
AlogP 6.38
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 155.52
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -12.38-76.3
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - - - 31
Enzyme Oxidoreductase
- 250-900 - 500 100-101.2
Ion channel Other ion channel Miscellaneous ion channel Bcl-2 family
- 260-600 - 170-770 100-100
Other cytosolic protein
- 170-856 - 162-640 -
Transcription factor
- - - - 31
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 15.81-68.48
Unclassified protein
- - - - 93-97
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 15.81-68.48
Electrophorus electricus
- - - -
Equus caballus
- - - -
Escherichia coli
- - - - 93-97
Homo sapiens
- 170-856 - 162-770 31-101.2
Human immunodeficiency virus 1
- - - - 73.2-76.3
Pseudomonas aeruginosa
- 900 - - 100
Sus scrofa
- 820 - - -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL51483
DrugBank DB13044
DrugCentral 1328
FDA SRS XNA7DR63CQ
Human Metabolome Database HMDB0040723
Guide to Pharmacology 4204
KEGG C07667
PubChem 3503
SureChEMBL SCHEMBL3939
ZINC ZINC000003775575
CONTENTS