Summary

IMPPAT Phytochemical identifier: IMPHY015013

Phytochemical name: Moracenin a

Synonymous chemical names:
moracenin a

External chemical identifiers:
CID:6138419, SureChEMBL:SCHEMBL13233442

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc(c1O)C(=O)C1C(CC(=CC1c1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)CC=C(C)C)O)C)c1ccc(cc1O)O)C

InChI:
InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3

InChIKey:
DKBPTKFKCCNXNH-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O))C=O)CCCC=CC6ccO)cccc6occccccc6O)))O)))))cc6=O))CC=CC)C)))))))))O)))))))C)))cccccc6O)))O)))))))))))))))C

Functional groups:
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: Flavones

NP-Likeness score: 1.727

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Chemical structure download