Summary

IMPPAT Phytochemical identifier: IMPHY013257

Phytochemical name: Inuroyleanol

Synonymous chemical names:
inuroyleanol

External chemical identifiers:
CID:15386508, ChEMBL:CHEMBL1813347, ZINC:ZINC000014774480

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Chemical structure information

SMILES:
COc1c(O)c2c(c(c1C(C)C)O)C(=O)C[C@@H]1[C@]2(C)CCCC1(C)C

InChI:
InChI=1S/C21H30O4/c1-11(2)14-17(23)15-12(22)10-13-20(3,4)8-7-9-21(13,5)16(15)18(24)19(14)25-6/h11,13,23-24H,7-10H2,1-6H3/t13-,21-/m0/s1

InChIKey:
ACKWWYIXLTYJCG-ZSEKCTLFSA-N

DeepSMILES:
COccO)cccc6CC)C)))O))C=O)C[C@@H][C@]6C)CCCC6C)C

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

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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: Abietane diterpenoids

NP-Likeness score: 2.44

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Chemical structure download