Summary

IMPPAT Phytochemical identifier: IMPHY009443

Phytochemical name: Nimbionone

Synonymous chemical names:
nimbionone

External chemical identifiers:
CID:189706

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Chemical structure information

SMILES:
COc1cc2C(=O)C[C@@H]3[C@](c2cc1O)(C)CCC(=O)C3(C)C

InChI:
InChI=1S/C18H22O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15,20H,5-6,9H2,1-4H3/t15-,18+/m0/s1

InChIKey:
GIRUCUXRCNBFOL-MAUKXSAKSA-N

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

Functional groups:
CC(C)=O, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2c3ccccc3C(=O)CC2C1

Scaffold Graph/Node level:
OC1CCC2C(C1)CC(O)C1CCCCC12

Scaffold Graph level:
CC1CCC2C(C1)CC(C)C1CCCCC12

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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: Podocarpane diterpenoids

NP-Likeness score: 2.621

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Chemical structure download