Summary

IMPPAT Phytochemical identifier: IMPHY014292

Phytochemical name: blumenol B

Synonymous chemical names:
7,8-dihydrovomifoliol

External chemical identifiers:
CID:14135402, ChEMBL:CHEMBL444659, ZINC:ZINC000013331156, MolPort-035-706-266

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Chemical structure information

SMILES:
C[C@H](CC[C@@]1(O)C(=CC(=O)CC1(C)C)C)O

InChI:
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10-,13-/m1/s1

InChIKey:
CWOFGGNDZOPNFG-ZWNOBZJWSA-N

DeepSMILES:
C[C@H]CC[C@@]O)C=CC=O)CC6C)C)))))C)))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 2.59

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Chemical structure download