Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007814

Phytochemical name: Psoralenol

Synonymous chemical names:
Psoralenol, psoralenol

External chemical identifiers:
CID:CID_5320772

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Chemical structure information

SMILES:
Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)CC(C(O2)(C)C)O

InChI:
InChI=1S/C20H18O5/c1-20(2)18(22)8-12-7-11(3-6-16(12)25-20)15-10-24-17-9-13(21)4-5-14(17)19(15)23/h3-7,9-10,18,21-22H,8H2,1-2H3

InChIKey:
IPXXMSXJVCGTCG-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)occc6=O))cccccc6)CCCO6)C)C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)CCCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCCCC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Pyranoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.69

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Chemical structure download