Summary

IMPPAT Phytochemical identifier: IMPHY002672

Phytochemical name: 20-Deoxocarnosol

Synonymous chemical names:
20-deoxocarnosol

External chemical identifiers:
CID:13855851, ChEMBL:CHEMBL491879, ZINC:ZINC000013383630, SureChEMBL:SCHEMBL9923663, MolPort-039-338-881

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Chemical structure information

SMILES:
Oc1c(O)c(cc2c1[C@]13CCCC([C@@H]3C[C@@H]2OC1)(C)C)C(C)C

InChI:
InChI=1S/C20H28O3/c1-11(2)12-8-13-14-9-15-19(3,4)6-5-7-20(15,10-23-14)16(13)18(22)17(12)21/h8,11,14-15,21-22H,5-7,9-10H2,1-4H3/t14-,15-,20+/m0/s1

InChIKey:
XCVWKCGUFCXDHN-AUSJPIAWSA-N

DeepSMILES:
OccO)cccc6[C@@]CCCC[C@@H]6C[C@@H]%10OC%10)))))C)C)))))))))CC)C

Functional groups:
COC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)C1CC3CCCCC23CO1

Scaffold Graph/Node level:
C1CCC2C(C1)C1CC3CCCCC32CO1

Scaffold Graph level:
C1CCC2C(C1)C1CCC23CCCCC3C1

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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, Icetexane diterpenoids

NP-Likeness score: 2.415

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Chemical structure download