Summary

IMPPAT Phytochemical identifier: IMPHY007104

Phytochemical name: Methyl rosmarinate

Synonymous chemical names:
methyl rosmarinate

External chemical identifiers:
CID:6479915, ChEMBL:CHEMBL241405, ChEBI:175804, ZINC:ZINC000028875204, SureChEMBL:SCHEMBL6140470, MolPort-035-706-041

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Chemical structure information

SMILES:
COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1

InChIKey:
XHALVRQBZGZHFE-BBOMDTFKSA-N

DeepSMILES:
COC=O)[C@@H]Ccccccc6)O))O))))))OC=O)/C=C/cccccc6)O))O

Functional groups:
COC(C)=O, c/C=C/C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.047

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Chemical structure download