Summary

IMPPAT Phytochemical identifier: IMPHY008091

Phytochemical name: Anhydropisatin

Synonymous chemical names:
flemichapparin b, flemichapparin-b

External chemical identifiers:
CID:11822566, ZINC:ZINC000014820621

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Chemical structure information

SMILES:
COc1ccc2-c3oc4c(c3COc2c1)cc1c(c4)OCO1

InChI:
InChI=1S/C17H12O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6H,7-8H2,1H3

InChIKey:
XWTCRKNSJARUIU-UHFFFAOYSA-N

DeepSMILES:
COcccc-coccc5COc9c%13)))))cccc6)OCO5

Functional groups:
c1cOCO1, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCc1c-2oc2cc3c(cc12)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21

Scaffold Graph level:
C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 0.852

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Chemical structure download