Summary

IMPPAT Phytochemical identifier: IMPHY007867

Phytochemical name: Dalpatein

Synonymous chemical names:
dalpatein

External chemical identifiers:
CID:25203443, ChEBI:55549, ZINC:ZINC000014645929

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Chemical structure information

SMILES:
COc1cc2OCOc2cc1c1coc2c(c1=O)cc(c(c2)O)OC

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

InChIKey:
GYUPEJCNVAKZSU-UHFFFAOYSA-N

DeepSMILES:
COcccOCOc5cc9ccoccc6=O))cccc6)O))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.011

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Chemical structure download