Summary

IMPPAT Phytochemical identifier: IMPHY004579

Phytochemical name: Psoralidin

Synonymous chemical names:
psoralidin

External chemical identifiers:
CID:5281806, ChEMBL:CHEMBL4064323, ChEBI:8616, ZINC:ZINC000000899902, FDASRS:G16ZUQ069L, SureChEMBL:SCHEMBL3239072, MolPort-005-981-213

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Chemical structure information

SMILES:
CC(=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1ccc(c2)O)C

InChI:
InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3

InChIKey:
YABIJLLNNFURIJ-UHFFFAOYSA-N

DeepSMILES:
CC=CCcccccc6O)))oc=O)cc6occ5cccc6)O)))))))))))))))))C

Functional groups:
CC=C(C)C, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3ccccc3c12

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CCCCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Coumestans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumestan

NP-Likeness score: 1.741

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Chemical structure download