Summary

IMPPAT Phytochemical identifier: IMPHY013414

Phytochemical name: 5-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one

Synonymous chemical names:
luteolin-5-o-rutinoside

External chemical identifiers:
CID:44258131

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Chemical structure information

SMILES:
OC1[C@@H](OC([C@H]([C@@H]1O)O)CO[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)Oc1cc(O)cc2c1c(=O)cc(o2)c1ccc(c(c1)O)O

InChI:
InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)41-17-6-11(28)5-16-19(17)14(31)7-15(40-16)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9?,18?,20-,21+,22?,23-,24-,25?,26+,27+/m0/s1

InChIKey:
VMSNOYODYWRTOP-IWBIYOEOSA-N

DeepSMILES:
OC[C@@H]OC[C@H][C@@H]6O))O))CO[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))))OcccO)ccc6c=O)cco6)cccccc6)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)oc2cccc(OC3CCCC(COC4CCCCO4)O3)c12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCC(OC3CCCC(COC4CCCCO4)O3)C12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCC(CC3CCCC(CCC4CCCCC4)C3)C12

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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: 1.978

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Chemical structure download