Summary

IMPPAT Phytochemical identifier: IMPHY005006

Phytochemical name: Andrographin

Synonymous chemical names:
andrographin, andrographin (a monohydroxy trimethylflavone), flavone, 5-hydroxy-2',7,8-trimethoxy

External chemical identifiers:
CID:5318506, ZINC:ZINC000014756961, SureChEMBL:SCHEMBL6069963

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Chemical structure information

SMILES:
COc1ccccc1c1cc(=O)c2c(o1)c(OC)c(cc2O)OC

InChI:
InChI=1S/C18H16O6/c1-21-13-7-5-4-6-10(13)14-8-11(19)16-12(20)9-15(22-2)17(23-3)18(16)24-14/h4-9,20H,1-3H3

InChIKey:
AJMNTEFGXPRZHG-UHFFFAOYSA-N

DeepSMILES:
COcccccc6ccc=O)cco6)cOC))ccc6O)))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: 1.062

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Chemical structure download