6''-O-Malonylgenistin
PubChem CID: 15934091
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| Compound Synonyms | 6''-O-MALONYLGENISTIN, Malonylgenistin, 51011-05-3, Genistin Malonate, Genistin 6''-O-Malonate, 6-O-Malonylgenistin', 7-O-Glucosyl-6''-malonyl Genistein, 2AUB85VT2K, CHEBI:80372, 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid, Malonyl genistin (constituent of soy isoflavones) [DSC], malonyl genistin, 6''-Malonylgenistin, 5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)hexopyranoside, Malonyl-genistin, 6-O-Malonylgenistin, UNII-2AUB85VT2K, MEGxp0_000226, CHEMBL3426722, ACon0_001356, 6'-O-Malonylgenistin, Free Acid, DTXSID201316854, HY-N0917, Malonylgenistin, Genistin 6-O-malonate, AKOS030526829, 6-O-MALONYLGENISTIN, FREE ACID, CS-4241, MM09963, DA-55206, MS-29612, NS00094571, Genistein-7-o-beta-D-glucosyl-6''-o-malonate, genistein 7-O-beta-D-glucoside 6''-O-malonate, Genistein 7-O-beta-d-glucoside-6''-O-malonate, Q27149379, GENISTEIN-7-O-.BETA.-D-GLUCOSYL-6''-O-MALONATE, 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside, PROPANEDIOIC ACID, 6'-ESTER WITH 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE, Propanedioic acid, 6'-ester with 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 6.0 |
| 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]OcccO)ccc6)occc6=O))cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| 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-[5-hydroxy-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 | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H22O13 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRAUJUKWSKMNJY-RSEYPYQYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2916666666666667 |
| Rotatable Bond Count | 8.0 |
| Synonyms | 6''-o-malonylgenistin, malonylgenistin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, COC(C)=O, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | 6''-O-Malonylgenistin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 518.4 |
| 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 | -2.7139474000000012 |
| Inchi | InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)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