Summary

IMPPAT Phytochemical identifier: IMPHY006905

Phytochemical name: (1S,2R,4aS,9aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,2,6-trimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one

Synonymous chemical names:
pilosanone a

External chemical identifiers:
CID:44143718, ChEMBL:CHEMBL1897212

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Chemical structure information

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

InChI:
InChI=1S/C20H32O3/c1-14-5-4-6-18-17(11-14)19(23)12-15(2)20(18,3)9-7-16(13-22)8-10-21/h5,8,15,17-18,21-22H,4,6-7,9-13H2,1-3H3/b16-8-/t15-,17+,18+,20+/m1/s1

InChIKey:
SQKQROXBIUWNIQ-UVJHWCRFSA-N

DeepSMILES:
OC/C=C/CC[C@@]C)[C@H]C)CC=O)[C@@H][C@@H]6CCC=CC7)C)))))))))))))CO

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2CCC=CCC12

Scaffold Graph/Node level:
OC1CCCC2CCCCCC12

Scaffold Graph level:
CC1CCCC2CCCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.243

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Chemical structure download