Summary

IMPPAT Phytochemical identifier: IMPHY007869

Phytochemical name: Dalspinosin

Synonymous chemical names:
dalspinosin, junipegenin b

External chemical identifiers:
CID:14185735, ZINC:ZINC000014646016

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Chemical structure information

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

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

InChIKey:
MZERYTHMEZCPQG-UHFFFAOYSA-N

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

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: 1.199

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Chemical structure download