Summary

IMPPAT Phytochemical identifier: IMPHY006100

Phytochemical name: 6-O-malonoyl-3-o-beta-d-glucopyranosyloxy-4¡¯,5,7-trihydroxyflavone

Synonymous chemical names:
6-o-malonoyl-3-o-beta-d-glucopyranosyloxy-4¡¯,5,7-trihydroxyflavone

External chemical identifiers:
CID:5487770

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC(=O)CC(=O)O)C2[CH]C=C(C=C2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H23O14/c25-8-14-18(31)20(33)21(34)24(37-14)35-11-5-12(27)17-13(6-11)36-22(9-1-3-10(26)4-2-9)23(19(17)32)38-16(30)7-15(28)29/h1-6,9,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20+,21-,24-/m1/s1

InChIKey:
ULRLGMUACGKIGP-VKIKYZBHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))OC=O)CC=O)O))))))C[CH]C=CC=C6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)O, CO, OC1=C[CH]CC=C1, c=O, cO, cOC(C)=O, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(C2[CH]C=CC=C2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2[CH]CCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2[CH]CCCC2)CC2CC(CC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 1.974

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Chemical structure download