Summary

IMPPAT Phytochemical identifier: IMPHY002068

Phytochemical name: Isopsoralidin

Synonymous chemical names:
isopsoralidin

External chemical identifiers:
CID:12304285, ZINC:ZINC000013408699

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Chemical structure information

SMILES:
Oc1ccc2c(c1)oc1c2c(=O)oc2c1cc1CCC(Oc1c2)(C)C

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

InChIKey:
JWCDJOWFOVBBCP-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)occ5c=O)occ6ccCCCOc6c%10)))C)C

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc3c(cc2c2oc4ccccc4c12)CCCO3

Scaffold Graph/Node level:
OC1OC2CC3OCCCC3CC2C2OC3CCCCC3C12

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2C2CC3CCCCC3C12

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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: 1.444

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Chemical structure download