Summary

IMPPAT Phytochemical identifier: IMPHY004796

Phytochemical name: Multiflorin A

Synonymous chemical names:
multiflorin a

External chemical identifiers:
CID:44258969, ChEBI:168763, SureChEMBL:SCHEMBL8221367

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Chemical structure information

SMILES:
CC(=O)OCC1O[C@@H](O[C@H]2C(C)O[C@@H]([C@H](C2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3/t10?,17?,19-,21?,22?,23?,24+,25+,28-,29+/m1/s1

InChIKey:
KXOPSQZLBRPJGX-RHTLDPNOSA-N

DeepSMILES:
CC=O)OCCO[C@@H]O[C@H]CC)O[C@@H][C@H]C6O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6))O)))))))))))))CC[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: 2.044

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Chemical structure download