PTEROSTILBENE

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Synonyms
Status
Molecule Category Free-form
UNII 26R60S6A5I
EPA CompTox DTXSID9041106

Structure

InChI Key VLEUZFDZJKSGMX-ONEGZZNKSA-N
Smiles COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
InChI
InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16O3
Molecular Weight 256.3
AlogP 3.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 38.69
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A1
- - - 570-570 -
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1B Cytochrome P450 1B1
- - - 900-910 -
Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1
- - - - 23.52
Enzyme Hydrolase
- - - - 14-27
Enzyme Oxidoreductase
- 530-820 - - -
Unclassified protein
- - - - 21.23
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 530 - 570-910 14-76
Mus musculus
- - - - 21.23

Related Entries

Cross References

Resources Reference
ChEBI 8630
ChEMBL CHEMBL83527
FDA SRS 26R60S6A5I
Human Metabolome Database HMDB0130987
Guide to Pharmacology 2681
KEGG C10287
PDB 3RL
PubChem 5281727
SureChEMBL SCHEMBL20063
ZINC ZINC000000899213
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