Summary

IMPPAT Phytochemical identifier: IMPHY013128

Phytochemical name: Agehoustin D

Synonymous chemical names:
agehoustin d

External chemical identifiers:
CID:13914993, ZINC:ZINC000014616645

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Chemical structure information

SMILES:
COc1c(cc(c(c1O)OC)OC)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC

InChI:
InChI=1S/C21H22O10/c1-25-12-7-9(16(26-2)15(24)17(12)27-3)11-8-10(22)13-14(23)19(28-4)21(30-6)20(29-5)18(13)31-11/h7-8,23-24H,1-6H3

InChIKey:
NZPHQXJGYPDNMC-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))OC)))OC))))ccc=O)cco6)cOC))ccc6O))OC)))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.362

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Chemical structure download