6''-O-Malonylglycitin
PubChem CID: 23724657
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| Compound Synonyms | 6''-O-MALONYLGLYCITIN, Malonylglycitin, Glycitin 6''-O-Malonate, 137705-39-6, Glycitein 6''-O-Malonylglucoside, 7625LXB9M8, UNII-7625LXB9M8, 6'-O-malonylglycitin, CHEBI:80374, 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid, 3-(4-Hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-8-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside, MALONYL GLYCITIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC], 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside, 3-(4-HYDROXYPHENYL)-6-METHOXY-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)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid, 4H-1-Benzopyran-4-one, 7-((6-O-(2-carboxyacetyl)-beta-D-glucopyranosyl)oxy)-3-(4-hydroxyphenyl)-6-methoxy-, malonyl glycitin, Malonyl-glycitin, 3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl)oxy)oxan-2-yl)methoxy)propanoic acid, 3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl)oxyoxan-2-yl)methoxy)propanoic acid, 4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(2-CARBOXYACETYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-3-(4-HYDROXYPHENYL)-6-METHOXY-, 4H-1-Benzopyran-4-one, 7-[[6-O-(2-carboxyacetyl)-.beta.-D-glucopyranosyl]oxy]-3-(4-hydroxyphenyl)-6-methoxy-, 6a(2)a(2)-O-Malonylglycitin, DTXSID701314722, HY-N4074, CS-0030649, NS00094570, Q27149386, MALONYL GLYCITIN (CONSTITUENT OF SOY ISOFLAVONES) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 199.0 |
| 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 | COcccccc6O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O))))))))occc6=O))cccccc6))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Isoflavonoids |
| Description | Present in soy foods. Potential nutriceutical. 6''-Malonylglycitin is found in many foods, some of which are soy milk, pulses, miso, and soy sauce. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 898.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;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)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O13 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWMHCYFEIJPHFB-GOZZSVHWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.32 |
| Logs | -4.368 |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Logd | 0.685 |
| Synonyms | 6''-Malonylglycitin, 6''-O-Malonylglycitin, 6''-o-malonylglycitin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, COC(C)=O, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | 6''-O-Malonylglycitin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 532.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -2.5878937473684225 |
| Inchi | InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;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