Malonyldaidzin
PubChem CID: 9913968
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| Compound Synonyms | Malonyldaidzin, 124590-31-4, Daidzin 6''-O-Malonate, 6'-O-Malonyldaidzin, 6''-O-MALONYLDAIDZIN, Malonyldaidzin, (-)-, CHEBI:80371, UNII-54CE6OWE7A, 54CE6OWE7A, 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid, Malonyl daidzin (constituent of soy isoflavones) [DSC], 3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside, 3-(4-Hydroxyphenyl)-4-oxo-4H-chromen-8-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside, 3-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-8-YL 6-O-(CARBOXYACETYL)-.BETA.-D-GLUCOPYRANOSIDE, 3-Oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-yl)methoxy)propanoic acid, 4H-1-Benzopyran-4-one, 7-[[6-O-(2-carboxyacetyl)-.beta.-D-glucopyranosyl]oxy]-3-(4-hydroxyphenyl)-, malonyl daidzin, Malonyl-daidzin, 3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxyoxan-2-yl)methoxy)propanoic acid, 6a(2)a(2)-O-Malonyldaidzin, CHEMBL3426719, DTXSID201319060, HY-N4073, Daidzin 6-O-malonate, Malonyldaidzin, 6-O-MALONYLDAIDZIN FREE ACID, AKOS040760360, MM09965, MS-29327, PD165367, CS-0030648, NS00094569, E88875, Q27149376, MALONYL DAIDZIN (CONSTITUENT OF SOY ISOFLAVONES), 4H-1-Benzopyran-4-one, 7-((6-O-(2-carboxyacetyl)-beta-D-glucopyranosyl)oxy)-3-(4-hydroxyphenyl)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OC=O)CC=O)OC[C@H]O[C@@H]Occcccc6)occc6=O))cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H22O12 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTXMHWSVSZKYBT-ASDZUOGYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2916666666666667 |
| Rotatable Bond Count | 8.0 |
| Synonyms | 6''-o-malonyldaidzin, malonyldaidzin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, COC(C)=O, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Malonyldaidzin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 502.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.49764248888889 |
| 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 |
| Smiles | C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pueraria Lobata (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all