Glycitein
PubChem CID: 5317750
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| Compound Synonyms | Glycitein, 40957-83-3, 7,4'-Dihydroxy-6-methoxyisoflavone, 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-, 4',7-Dihydroxy-6-methoxyisoflavone, 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one, 7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, UNII-92M5F28TVF, 92M5F28TVF, CHEBI:34778, MFCD00016679, GLYCITEIN [USP-RS], CHEMBL513024, DTXSID40193960, GLYCITEIN (USP-RS), 4-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-7-one, 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4H-one, GLYCITEIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC], 7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 7,4'-Dihydroxy-6-methoxyisoflavone, Glycetein, Glycitein, Glycitin aglycon, Glycitein (Standard), SCHEMBL19720, BIDD:ER0470, Glycitein, analytical standard, Glycitein, >=97% (HPLC), HY-N0016R, DTXCID80116451, HMS3886N16, BCP13270, HY-N0016, 6-methoxy-7,4'-dihydroxyisoflavone, AC-998, BDBM50241530, LMPK12050104, s9107, AKOS015892762, CCG-267294, FG09960, 1ST40160, AS-71538, DB-049688, NS00014840, GLYCITEIN (CONSTITUENT OF SOY ISOFLAVONES), Q3109347, BRD-K78303961-001-02-3, Glycitein, United States Pharmacopeia (USP) Reference Standard, 7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 7,4 inverted exclamation mark -Dihydroxy-6 methoxyisoflavone, Glycetein |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6O)))occc6=O))cccccc6))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isoflavone present in soya foods (inc. tofu, miso), potential nutriceutical [DFC]. Glycitein is a biomarker for the consumption of soy beans and other soy products. Glycitein is found in many foods, some of which are miso, soy bean, soy milk, and soy sauce. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47989, P11344, n.a., P0DTD1, P08236 |
| Iupac Name | 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT967 |
| Xlogp | 2.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflav-2-enes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXYUAIFZCFRPTH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.577 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.593 |
| Synonyms | 4-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-7-one, 4,7-Dihydroxy-6-methoxyisoflavone, 4',7-Dihydroxy-6-methoxyisoflavone, 6-Methoxydaidzein, 7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 7,4'-Dihydroxy-6-methoxyisoflavone, Glycitein, glycitein |
| Substituent Name | Hydroxyisoflavonoid, Isoflavone, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Glycitein |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.0737649238095233 |
| Inchi | InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 |
| Smiles | COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoflavones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Astragalus Wiedemannianus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bertya Dimerostigma (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Delphinium Barbeyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all