Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011514

Phytochemical name: Prostalidin A

Synonymous chemical names:
prostalidin a, Prostalidin A, prostalidin-a

External chemical identifiers:
CID:CID_443016, ChEBI:CHEBI:8522

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Chemical structure information

SMILES:
COc1c2OCOc2cc2c1cc1C(=O)OCc1c2c1cc2OCOc2cc1O

InChI:
InChI=1S/C21H14O8/c1-24-19-10-2-11-13(6-25-21(11)23)18(9(10)3-17-20(19)29-8-28-17)12-4-15-16(5-14(12)22)27-7-26-15/h2-5,22H,6-8H2,1H3

InChIKey:
SPDGJRPFXFRCMO-UHFFFAOYSA-N

DeepSMILES:
COccOCOc5ccc9ccC=O)OCc5c9cccOCOc5cc9O

Functional groups:
cOC, c1cOCO1, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3

Scaffold Graph/Node level:
OC1OCC2C1CC1CC3OCOC3CC1C2C1CCC2OCOC2C1

Scaffold Graph level:
CC1CCC2C1CC1CC3CCCC3CC1C2C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Arylnaphthalene lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.477

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Chemical structure download