Summary

IMPPAT Phytochemical identifier: IMPHY005892

Phytochemical name: Albanin A

Synonymous chemical names:
albanin a

External chemical identifiers:
CID:5481961, ChEMBL:CHEMBL2164988, ChEBI:175545, ZINC:ZINC000014762739, MolPort-039-338-763

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Chemical structure information

SMILES:
CC(=CCc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1O)O)C

InChI:
InChI=1S/C20H18O6/c1-10(2)3-5-14-19(25)18-16(24)8-12(22)9-17(18)26-20(14)13-6-4-11(21)7-15(13)23/h3-4,6-9,21-24H,5H2,1-2H3

InChIKey:
KEIIIPKLVSSAEI-UHFFFAOYSA-N

DeepSMILES:
CC=CCccoccc6=O))cO)ccc6)O)))))))cccccc6O)))O)))))))))C

Functional groups:
CC=C(C)C, c=O, cO, 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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.898

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Chemical structure download