Summary

IMPPAT Phytochemical identifier: IMPHY003076

Phytochemical name: Agehoustin B

Synonymous chemical names:
agehoustin b

External chemical identifiers:
CID:389484, ChEMBL:CHEMBL1964508, ZINC:ZINC000001650261, SureChEMBL:SCHEMBL22680507

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Chemical structure information

SMILES:
COc1c(cc(c(c1OC)OC)OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC

InChI:
InChI=1S/C22H24O9/c1-24-15-8-11(18(26-3)22(30-7)20(15)28-5)13-9-12(23)17-14(31-13)10-16(25-2)19(27-4)21(17)29-6/h8-10H,1-7H3

InChIKey:
CNWLLDUECPZGHJ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))OC)))OC))))ccc=O)cco6)cccc6OC)))OC)))OC

Functional groups:
c=O, 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: 0.905

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Chemical structure download