Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014432

Phytochemical name: Ponganone XI

Synonymous chemical names:
"ponganone xi, ponganone 11(3-methoxy-furano-(2"",3,7"",6)-flavone), Ponganone XI"

External chemical identifiers:
CID:CID_15160714, ZINC:ZINC000014503998

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)cc1c(c2)occ1)c1ccccc1

InChI:
InChI=1S/C18H12O4/c1-20-18-16(19)13-9-12-7-8-21-14(12)10-15(13)22-17(18)11-5-3-2-4-6-11/h2-10H,1H3

InChIKey:
NEPXOYCAYKISIF-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cccc6)occ5)))))))))cccccc6

Functional groups:
c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc3occc3cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC3OCCC3CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 0.784

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Chemical structure download