Summary

IMPPAT Phytochemical identifier: IMPHY006776

Phytochemical name: Licopyranocoumarin

Synonymous chemical names:
licopyranocoumarin

External chemical identifiers:
CID:122851, ChEMBL:CHEMBL597425, ChEBI:175896, FDASRS:4X8VZO798F, SureChEMBL:SCHEMBL2221932

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Chemical structure information

SMILES:
OCC1(C)CCc2c(O1)cc1c(c2OC)cc(c(=O)o1)c1ccc(cc1O)O

InChI:
InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3

InChIKey:
MOBCUWLJOZHPQL-UHFFFAOYSA-N

DeepSMILES:
OCCC)CCccO6)cccc6OC)))ccc=O)o6))cccccc6O)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc3c(cc2cc1-c1ccccc1)CCCO3

Scaffold Graph/Node level:
OC1OC2CC3OCCCC3CC2CC1C1CCCCC1

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Hydroxyisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 1.73

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Chemical structure download