Summary

IMPPAT Phytochemical identifier: IMPHY002740

Phytochemical name: (2S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-ol

Synonymous chemical names:
pterocarpol

External chemical identifiers:
CID:101342749

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Chemical structure information

SMILES:
O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)CCC(C2)C(O)(C)C

InChI:
InChI=1S/C15H26O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11?,12-,13-,15-/m0/s1

InChIKey:
XZXBGGYJQALVAW-SQWANPQRSA-N

DeepSMILES:
O[C@H]CC=C)[C@H][C@@]C6)C)CCCC6)CO)C)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: 3.047

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Chemical structure download