Summary

IMPPAT Phytochemical identifier: IMPHY006249

Phytochemical name: Mulberroside A

Synonymous chemical names:
mulberroside a

External chemical identifiers:
CID:6443484, ChEMBL:CHEMBL455619, ZINC:ZINC000044359935, FDASRS:OJU5SVA08B, SureChEMBL:SCHEMBL22498775, MolPort-039-052-276

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)/C=C/c2cc(O)cc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1

InChIKey:
HPSWAEGGWLOOKT-VUNDNAJOSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6)O))/C=C/cccO)ccc6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1cccc(OC2CCCCO2)c1)c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCC(CCC3CCCC(OC4CCCCO4)C3)CC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CCC3CCCC(CC4CCCCC4)C3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

ClassyFire Subclass: Stilbene glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Monomeric stilbenes

NP-Likeness score: 1.288

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Chemical structure download