Glycitin
PubChem CID: 187808
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| Compound Synonyms | Glycitin, 40246-10-4, Glycitein 7-O-glucoside, Glycitein 7-O-beta-glucoside, UNII-G2S44P62XC, Glycitein-7-beta-O-glucoside, G2S44P62XC, GLYCITIN [USP-RS], 4',7-dihydroxy-6-methoxyisoflavone-7-d-glucoside, CHEBI:80373, DTXSID80193227, 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside, 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-, 3-(4-hydroxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, GLYCITEIN 7-O-.BETA.-GLUCOSIDE, GLYCITEIN-7-.BETA.-O-GLUCOSIDE, GLYCITIN (USP-RS), 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl .beta.-D-glucopyranoside, 4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-, 3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, GLYCITIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC], BIDD:ER0468, 3-(4-hydroxyphenyl)-6-methoxy-7-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, 3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 7-(ss-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, Glycitein 7-O-glucoside, Glycitein 7-O-ss-glucoside, Glycitein-7-ss-O-glucoside, Glycitin, Glycitin (Standard), MFCD00800711, SCHEMBL62443, HY-N0012R, DTXCID90115718, HY-N0012, s3825, AKOS015892761, AC-6047, CCG-269194, MG08014, 1ST40143, GLYCITIN (CONSTITUENT OF SOY ISOFLAVONES), 4',7-Dihydroxy 6-methoxyisoflavone 7-O-glucoside, Q27149383, Glycitin, United States Pharmacopeia (USP) Reference Standard, 3-(4-hydroxyphenyl)-6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one, 7-(?-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, Glycitein 7-O-glucoside, Glycitein 7-O-?-glucoside, Glycitein-7-?-O-glucoside, Glycitin, 7-(?-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, Glycitein-7-O-?-D-glucoside |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| 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[C@H]O[C@@H]Occcoccc=O)c6cc%10OC))))))cccccc6))O))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Description | Present in soya foods, potential nutriceutical. Glycitin is found in many foods, some of which are soy milk, tofu, 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 | 690.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O10 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZBAVEKZGSOMOJ-MIUGBVLSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.082 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 1.164 |
| Synonyms | Glycitein 7-O-glucoside, Glycitin, glycitein-7-o-glucoside, glycitin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Glycitin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5532296000000008 |
| Inchi | InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/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)CO)O)O)O |
| Nring | 4.0 |
| 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 Astragalus Wiedemannianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bertya Dimerostigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Delphinium Barbeyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all