Summary

IMPPAT Phytochemical identifier: IMPHY010777

Phytochemical name: Moracenin C

Synonymous chemical names:
moracenin c

Chemical structure information

SMILES:
CC(=CCc1c(oc2c(c1=O)c(O)cc(c2[C@H]1C=C(C)C[C@H]([C@@H]1c1ccc(cc1O)O)C(=O)c1ccc2c(c1O)CCC(O2)(C)C)O)c1ccc(cc1O)O)C

InChI:
InChI=1S/C45H44O11/c1-21(2)6-9-29-42(54)39-35(51)20-34(50)38(44(39)55-43(29)26-11-8-24(47)19-33(26)49)30-16-22(3)17-31(37(30)25-10-7-23(46)18-32(25)48)41(53)28-12-13-36-27(40(28)52)14-15-45(4,5)56-36/h6-8,10-13,16,18-20,30-31,37,46-52H,9,14-15,17H2,1-5H3/t30-,31+,37+/m0/s1

InChIKey:
UUPCIQMERCEMQB-VJZHPIFNSA-N

DeepSMILES:
CC=CCccoccc6=O))cO)ccc6[C@H]C=CC)C[C@H][C@@H]6cccccc6O)))O))))))C=O)cccccc6O))CCCO6)C)C))))))))))))))))O)))))))cccccc6O)))O)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccc2c(c1)CCCO2)C1CC=CC(c2cccc3c(=O)cc(-c4ccccc4)oc23)C1c1ccccc1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC(C(O)C2CCC3OCCCC3C2)C1C1CCCCC1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC(C(C)C2CCC3CCCCC3C2)C1C1CCCCC1

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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: 1.725

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Chemical structure download