Summary

IMPPAT Phytochemical identifier: IMPHY009649

Phytochemical name: Desmodin

Synonymous chemical names:
desmodin

External chemical identifiers:
CID:13338925, ChEBI:140150

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Chemical structure information

SMILES:
COc1c2c(OCC3C2Oc2c3cc(c(c2)O)OC)cc2c1C=CC(O2)(C)C

InChI:
InChI=1S/C22H22O6/c1-22(2)6-5-11-16(28-22)9-18-19(20(11)25-4)21-13(10-26-18)12-7-17(24-3)14(23)8-15(12)27-21/h5-9,13,21,23H,10H2,1-4H3

InChIKey:
CEAWIMABVSITMV-UHFFFAOYSA-N

DeepSMILES:
COcccOCCC6Occ5cccc6)O))OC)))))))))))ccc6C=CCO6)C)C

Functional groups:
cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2cc3c(cc2OC1)OCC1c2ccccc2OC31

Scaffold Graph/Node level:
C1COC2CC3OCC4C5CCCCC5OC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 2.78

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Chemical structure download