Summary

IMPPAT Phytochemical identifier: IMPHY003744

Phytochemical name: Multiflorin B

Synonymous chemical names:
multiflorin b

External chemical identifiers:
CID:5319938, ChEMBL:CHEMBL503913, ChEBI:81208, ZINC:ZINC000049898422

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Chemical structure information

SMILES:
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(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

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

InChIKey:
ZCSDEGFPWXFQLB-WRHRXROUSA-N

DeepSMILES:
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)))))))))))))[C@@H][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=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: 2.081

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Chemical structure download