Summary

IMPPAT Phytochemical identifier: IMPHY011604

Phytochemical name: 8-[(1S,5R,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one

Synonymous chemical names:
albanin f, albanin-f, kuwanon, kuwanon g, moracenin b

External chemical identifiers:
CID:12773958, ZINC:ZINC000085567734

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Chemical structure information

SMILES:
CC(=CCc1c(oc2c(c1=O)c(O)cc(c2[C@H]1C=C(C)C[C@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)O)c1ccc(cc1O)O)C

InChI:
InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34+/m0/s1

InChIKey:
APPXYONGBIXGRO-ITAFUGMPSA-N

DeepSMILES:
CC=CCccoccc6=O))cO)ccc6[C@H]C=CC)C[C@H][C@H]6C=O)cccccc6O)))O)))))))cccccc6O)))O)))))))))))O)))))))cccccc6O)))O)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)C1C(c2cccc3c(=O)cc(-c4ccccc4)oc23)C=CCC1c1ccccc1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC(C2CCCCC2)C1C(O)C1CCCCC1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC(C2CCCCC2)C1C(C)C1CCCCC1

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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: Chalcones, Flavones

NP-Likeness score: 1.76

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Chemical structure download