Summary

IMPPAT Phytochemical identifier: IMPHY013127

Phytochemical name: Agehoustin C

Synonymous chemical names:
agehoustin c

External chemical identifiers:
CID:13914992, ZINC:ZINC000014616646

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Chemical structure information

SMILES:
COc1c(cc(c(c1O)OC)OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC

InChI:
InChI=1S/C22H24O10/c1-25-13-8-10(16(26-2)15(24)17(13)27-3)12-9-11(23)14-18(28-4)20(29-5)22(31-7)21(30-6)19(14)32-12/h8-9,24H,1-7H3

InChIKey:
KRJLTJWSTDCFMW-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))OC)))OC))))ccc=O)cco6)cOC))ccc6OC)))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: 1.232

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Chemical structure download