Summary

IMPPAT Phytochemical identifier: IMPHY002204

Phytochemical name: Pisatin

Synonymous chemical names:
(+)-pisatin, pisatin

External chemical identifiers:
CID:101689, ChEMBL:CHEMBL1784262, ChEBI:67347, ZINC:ZINC000001531872, FDASRS:V6L86DZ4N3, MolPort-019-937-214

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Chemical structure information

SMILES:
COc1ccc2c(c1)OC[C@]1([C@@H]2Oc2c1cc1c(c2)OCO1)O

InChI:
InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1

InChIKey:
LZMRDTLRSDRUSU-SJORKVTESA-N

DeepSMILES:
COcccccc6)OC[C@][C@@H]6Occ5cccc6)OCO5))))))))))O

Functional groups:
CO, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4

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: 1.759

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Chemical structure download