Summary

IMPPAT Phytochemical identifier: IMPHY010789

Phytochemical name: Moracenin D

Synonymous chemical names:
moracenin d

Chemical structure information

SMILES:
Oc1ccc(c(c1)O)C(=O)[C@H]1C(CC(=CC1c1c(O)ccc2c1oc(c1ccc(cc1O)O)c(c2=O)CCC(O)(C)C)C)Oc1ccc(cc1O)O

InChI:
InChI=1S/C40H38O12/c1-19-14-27(35(37(49)23-7-4-20(41)16-29(23)45)33(15-19)51-32-11-6-22(43)18-31(32)47)34-28(44)10-9-25-36(48)26(12-13-40(2,3)50)38(52-39(25)34)24-8-5-21(42)17-30(24)46/h4-11,14,16-18,27,33,35,41-47,50H,12-13,15H2,1-3H3/t27?,33?,35-/m1/s1

InChIKey:
MSPUWRUQGRGZBT-HKGLQOOCSA-N

DeepSMILES:
Occcccc6)O))C=O)[C@H]CCC=CC6ccO)cccc6occccccc6O)))O)))))cc6=O))CCCO)C)C)))))))))))))))C)))Occcccc6O)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)C1C(Oc2ccccc2)CC=CC1c1cccc2c(=O)cc(-c3ccccc3)oc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC(OC2CCCCC2)C1C(O)C1CCCCC1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC(CC2CCCCC2)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: 1.401

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Chemical structure download