Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004267

Phytochemical name: Nimbidiol

Synonymous chemical names:
Nimbidiol, nimbidiol

External chemical identifiers:
CID:CID_11334829, ChEMBL:CHEMBL202413, ZINC:ZINC000015114177

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Chemical structure information

SMILES:
O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(O)c(c2)O)C

InChI:
InChI=1S/C17H22O3/c1-16(2)5-4-6-17(3)11-8-14(20)13(19)7-10(11)12(18)9-15(16)17/h7-8,15,19-20H,4-6,9H2,1-3H3/t15-,17+/m0/s1

InChIKey:
JMBKXUYCBVKSSY-DOTOQJQBSA-N

DeepSMILES:
O=CC[C@H]CC)C)CCC[C@@]6cc%10ccO)cc6)O))))))C

Functional groups:
cC(=O)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2c2ccccc21

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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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: 2.563

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Chemical structure download