Summary

IMPPAT Phytochemical identifier: IMPHY001942

Phytochemical name: Hinokione

Synonymous chemical names:
hinokione

External chemical identifiers:
CID:11700871, ZINC:ZINC000013302138

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Chemical structure information

SMILES:
CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCC(=O)C3(C)C)C

InChI:
InChI=1S/C20H28O2/c1-12(2)14-10-13-6-7-17-19(3,4)18(22)8-9-20(17,5)15(13)11-16(14)21/h10-12,17,21H,6-9H2,1-5H3/t17-,20+/m0/s1

InChIKey:
QBSIRAFQXBAHET-FXAWDEMLSA-N

DeepSMILES:
CCcccCC[C@@H][C@]c6cc%10O))))C)CCC=O)C6C)C))))))))))))C

Functional groups:
CC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2c3ccccc3CCC2C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3CCCCC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3CCCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids, Podocarpane diterpenoids

NP-Likeness score: 2.531

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Chemical structure download