Summary

IMPPAT Phytochemical identifier: IMPHY008395

Phytochemical name: Methyl Carnosate

Synonymous chemical names:
methyl carnosate

External chemical identifiers:
CID:11336941, ChEMBL:CHEMBL2333537, ZINC:ZINC000038822820

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Chemical structure information

SMILES:
COC(=O)[C@@]12CCCC([C@@H]2CCc2c1c(O)c(c(c2)C(C)C)O)(C)C

InChI:
InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(24)25-5)16(13)18(23)17(14)22/h11-12,15,22-23H,6-10H2,1-5H3/t15-,21+/m0/s1

InChIKey:
IIJLVJMZYPZQLW-YCRPNKLZSA-N

DeepSMILES:
COC=O)[C@]CCCC[C@@H]6CCcc%10cO)ccc6)CC)C)))O))))))))C)C

Functional groups:
COC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC1CCCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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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: 2.129

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Chemical structure download