Summary

IMPPAT Phytochemical identifier: IMPHY005595

Phytochemical name: Agathisflavone

Synonymous chemical names:
agasthiflavone, agathisflavone

External chemical identifiers:
CID:5281599, ChEMBL:CHEMBL65320, ChEBI:2512, ZINC:ZINC000004098505, SureChEMBL:SCHEMBL616142, MolPort-005-945-277

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O

InChI:
InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H

InChIKey:
BACLASYRJRZXMY-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))ccc=O)cco6)cccc6O))ccO)cccc6occc6=O)))cccccc6))O)))))))))O))))))O

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.172

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Chemical structure download