Summary

IMPPAT Phytochemical identifier: IMPHY011028

Phytochemical name: Squarrosin

Synonymous chemical names:
squarrosin, squarrosin [5-hydroxy-3',4'-dimethoxy-6,7-methylenedioxyisoflavone]

External chemical identifiers:
CID:14507160, ZINC:ZINC000014646059

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Chemical structure information

SMILES:
COc1cc(ccc1OC)c1coc2c(c1=O)c(O)c1c(c2)OCO1

InChI:
InChI=1S/C18H14O7/c1-21-11-4-3-9(5-12(11)22-2)10-7-23-13-6-14-18(25-8-24-14)17(20)15(13)16(10)19/h3-7,20H,8H2,1-2H3

InChIKey:
ZXWGLCIRUZGYPA-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))ccoccc6=O))cO)ccc6)OCO5

Functional groups:
c1cOCO1, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCOC3CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.222

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Chemical structure download