Summary

IMPPAT Phytochemical identifier: IMPHY005954

Phytochemical name: 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol

Synonymous chemical names:
2'-angeloyl-3'-isovaleryl vaginate, 2'-angeloyl-3'-isovaleryl-vaginate

External chemical identifiers:
CID:56776263, MolPort-019-936-901

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Chemical structure information

SMILES:
C/C=C(C(=O)OC1c2c(OC1C(OC(=O)CC(C)C)(C)C)ccc1c2oc(=O)cc1)/C

InChI:
InChI=1S/C24H28O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-11,13,21-22H,12H2,1-6H3/b14-7-

InChIKey:
HQKAYCHMYMSSEQ-AUWJEWJLSA-N

DeepSMILES:
C/C=CC=O)OCccOC5COC=O)CCC)C)))))C)C))))cccc6oc=O)cc6)))))))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 2.005

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Chemical structure download