Summary

IMPPAT Phytochemical identifier: IMPHY011241

Phytochemical name: Luteolin 7-gentiobioside

Synonymous chemical names:
luteolin-7-gentiobioside

External chemical identifiers:
CID:44258084

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Chemical structure information

SMILES:
OCC1O[C@@H](OCC2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(c(c3)O)O)C([C@H]([C@@H]2O)O)O)C([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-8-18-21(34)23(36)25(38)27(43-18)40-10-4-13(31)19-14(32)6-15(41-16(19)5-10)9-1-2-11(29)12(30)3-9/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21+,22-,23-,24?,25?,26+,27+/m0/s1

InChIKey:
LDTDRTSKWGQBAA-XMSKAULVSA-N

DeepSMILES:
OCCO[C@@H]OCCO[C@@H]OcccO)ccc6)occc6=O)))cccccc6)O))O)))))))))))))C[C@H][C@@H]6O))O))O)))))))C[C@H][C@H]6O))O))O

Functional groups:
CO, CO[C@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.718

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Chemical structure download