Summary

IMPPAT Phytochemical identifier: IMPHY008348

Phytochemical name: Multinoside A acetate

Synonymous chemical names:
multinoside a acetate

External chemical identifiers:
CID:9809745, ZINC:ZINC000195902908

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Chemical structure information

SMILES:
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C29H32O17/c1-9-25(45-29-23(39)21(37)19(35)17(44-29)8-41-10(2)30)22(38)24(40)28(42-9)46-27-20(36)18-15(34)6-12(31)7-16(18)43-26(27)11-3-4-13(32)14(33)5-11/h3-7,9,17,19,21-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19+,21-,22-,23+,24+,25-,28-,29-/m0/s1

InChIKey:
AATRYBSLZLJIJX-MNMPECKNSA-N

DeepSMILES:
CC=O)OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(C)=O, 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=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1

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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: Flavonols

NP-Likeness score: 2.107

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Chemical structure download