Summary

IMPPAT Phytochemical identifier: IMPHY008940

Phytochemical name: Cannflavin A

Synonymous chemical names:
cannflavin a

External chemical identifiers:
CID:10071695, ChEMBL:CHEMBL4098732, SureChEMBL:SCHEMBL12954625

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)C/C=C(/CCC=C(C)C)C)O

InChI:
InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3/b16-8+

InChIKey:
MWGFICMOCSIQMV-LZYBPNLTSA-N

DeepSMILES:
COcccccc6O))))ccc=O)cco6)cccc6O))C/C=C/CCC=CC)C)))))C)))))O

Functional groups:
C/C=C(/C)C, CC=C(C)C, 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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.937

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Chemical structure download