Summary

IMPPAT Phytochemical identifier: IMPHY000546

Phytochemical name: Petrovin B

Synonymous chemical names:
7-hydroxycostol

External chemical identifiers:
CID:10704987, ZINC:ZINC000039187322, FDASRS:GY36FVC24F

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Chemical structure information

SMILES:
OCC(=C)[C@]1(O)CC[C@@]2([C@@H](C1)C(=C)CCC2)C

InChI:
InChI=1S/C15H24O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h13,16-17H,1-2,4-10H2,3H3/t13-,14+,15-/m0/s1

InChIKey:
SDWGOFYIBUYAQT-ZNMIVQPWSA-N

DeepSMILES:
OCC=C)[C@]O)CC[C@@][C@@H]C6)C=C)CCC6)))))C

Functional groups:
C=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCCCC12

Scaffold Graph/Node level:
CC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 3.188

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Chemical structure download