Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010078

Phytochemical name: Malonyldaidzin

Synonymous chemical names:
6''-o-malonyldaidzin, malonyldaidzin, Malonyldaidzin

External chemical identifiers:
CID:CID_9913968, ChEMBL:CHEMBL3426719, ChEBI:CHEBI:80371, ZINC:ZINC000015060719, FDASRS:54CE6OWE7A, MolPort-046-509-033

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Chemical structure information

SMILES:
OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1

InChIKey:
MTXMHWSVSZKYBT-ASDZUOGYSA-N

DeepSMILES:
OC=O)CC=O)OC[C@H]O[C@@H]Occcccc6)occc6=O))cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)O, CO, COC(C)=O, cO[C@@H](C)OC, coc, c=O, cO

Link to spectral information:
MSBNK-MSSJ-MSJ00892, MSBNK-MSSJ-MSJ00896, MSBNK-MSSJ-MSJ00897, MSBNK-MSSJ-MSJ00895, MSBNK-MSSJ-MSJ00894, MSBNK-MSSJ-MSJ00893, MSBNK-MSSJ-MSJ00891, MSBNK-MSSJ-MSJ00885, MSBNK-MSSJ-MSJ00889, MSBNK-MSSJ-MSJ00888, MSBNK-MSSJ-MSJ00887, MSBNK-MSSJ-MSJ00886, MSBNK-MSSJ-MSJ00884, MSBNK-MSSJ-MSJ00890

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid o-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.466

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Chemical structure download