Summary

IMPPAT Phytochemical identifier: IMPHY007894

Phytochemical name: Derrugenin

Synonymous chemical names:
derrugenin

External chemical identifiers:
CID:44257325, ZINC:ZINC000014645901

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)occ(c2=O)c1cc(OC)c(cc1OC)O

InChI:
InChI=1S/C18H16O7/c1-22-9-4-13(20)17-16(5-9)25-8-11(18(17)21)10-6-15(24-3)12(19)7-14(10)23-2/h4-8,19-20H,1-3H3

InChIKey:
BVMYGPIULRZQPJ-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cccOC))ccc6OC))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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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: 1.234

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Chemical structure download