Summary

IMPPAT Phytochemical identifier: IMPHY010178

Phytochemical name: Barbatusol

Synonymous chemical names:
barbatusol

External chemical identifiers:
CID:10040486, ZINC:ZINC000014515123

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Chemical structure information

SMILES:
CC(c1cc2CC[C@@H]3C(=CCCC3(C)C)Cc2c(c1O)O)C

InChI:
InChI=1S/C20H28O2/c1-12(2)15-10-13-7-8-17-14(6-5-9-20(17,3)4)11-16(13)19(22)18(15)21/h6,10,12,17,21-22H,5,7-9,11H2,1-4H3/t17-/m1/s1

InChIKey:
ZSBGZCORDLYKJB-QGZVFWFLSA-N

DeepSMILES:
CCcccCC[C@@H]C=CCCC6C)C)))))Cc7cc%11O))O)))))))))))C

Functional groups:
CC=C(C)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Cc3ccccc3CCC2CCC1

Scaffold Graph/Node level:
C1CCC2CC3CCCCC3CCC2C1

Scaffold Graph level:
C1CCC2CC3CCCCC3CCC2C1

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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: Icetexane diterpenoids

NP-Likeness score: 2.2

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Chemical structure download