Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011079

Phytochemical name: Dehydrodeguelin

Synonymous chemical names:
Dehydrodeguelin, dehydrodeguelin

External chemical identifiers:
CID:CID_3083803, ChEMBL:CHEMBL465673, ZINC:ZINC000013434200, SureChEMBL:SCHEMBL16694597, MolPort-039-141-929

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Chemical structure information

SMILES:
COc1cc2-c3c(COc2cc1OC)oc1c(c3=O)ccc2c1C=CC(O2)(C)C

InChI:
InChI=1S/C23H20O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10H,11H2,1-4H3

InChIKey:
NGQVFILFHVPLFE-UHFFFAOYSA-N

DeepSMILES:
COccc-ccCOc6cc%10OC)))))))occc6=O))cccc6C=CCO6)C)C

Functional groups:
cOC, coc, c=O, cC=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3c4c(ccc13)OCC=C4)COc1ccccc1-2

Scaffold Graph/Node level:
OC1C2CCC3OCCCC3C2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCC3CCCCC3C2CC2CCC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 1.892

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Chemical structure download