Daidzin
PubChem CID: 107971
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| Compound Synonyms | Daidzin, 552-66-9, Daidzoside, Daidzein 7-O-glucoside, Daidzein 7-glucoside, Daidzein-7-glucoside, daidzein 7-O-beta-D-glucoside, 7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, UNII-4R2X91A5M5, BRN 0059741, NPI 031D, CHEBI:42202, 4R2X91A5M5, MFCD00017466, 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 4-18-00-01808 (Beilstein Handbook Reference), 3-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one, DAIDZIN (USP-RS), DAIDZIN [USP-RS], DZN, daidzein-7-o-glucoside, 3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside, Dadzin, Daidzin?, 2vle, 7-O-glucosyl-4'-hydroxyisoflavone, 3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one, Daidzin (Standard), Daidzein-7-O-beta-D-glucopyranoside, DAIDZEIN DAIDZIN, 7-O-beta-D-glucopyranoside, Daidzin, analytical standard, MLS006010640, BIDD:ER0154, DAIDZEIN DAIDZIN [MI], SCHEMBL315373, CHEMBL486422, MEGxp0_000530, ACon1_002092, HY-N0018R, DTXSID00862180, Daidzin, >=95.0% (HPLC), HY-N0018, Daidzein 7-O-beta-D-glucopyranoside, BDBM50409029, STL565871, CCG-208383, CS-4237, DB02115, MD08124, DAIDZEIN 7-O-.BETA.-D-GLUCOSIDE, NCGC00163532-02, NCGC00163532-03, NCGC00179839-01, 1ST40178, 7,4a(2)-Dihydroxyisoflavone 7-glucoside, AS-35078, SMR001833087, DAIDZIN (CONSTITUENT OF ASTRAGALUS), NS00007687, DAIDZIN (CONSTITUENT OF SOY ISOFLAVONES), 4',7-Dihydroxyisoflavone 7-O-b-D-glucopyranoside, AN-706/21186124, DAIDZIN (CONSTITUENT OF ASTRAGALUS) [DSC], Q3814656, DAIDZIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC], 4',7-DIHYDROXYISOFLAVONE, 7-O-B-D-GLUCOPYRANOSIDE, Daidzin, United States Pharmacopeia (USP) Reference Standard, 3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside, 3-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one, Daidzein 7-O-?-D-glucopyranoside, 7-(?-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| 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]Occcccc6)occc6=O))cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from soya bean (Glycine max) and soya bean meal, kudzu root (Pueraria lobata), alfalfa (Medicago sativa) and other Leguminosae Daidzin is a cancer preventive and an alcohol dependency treatment (antidipsotropic) in animal models., Daidzin is a natural organic compound in the class of phytochemicals known as isoflavones. Daidzin can be found in Japanese plant Kudzu (Pueraria lobata, Fabaceae) and from soybean leaves. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P05091, Q9UNQ0, P27338, P80457, n.a., P51151, Q16637, O15118, P04637, Q96QE3, P03070, P83916, P08659, P38398, O42275, P81908, P60568, P30837, O94788, P00352, P47895, P0DTD1 |
| Iupac Name | 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Class | Isoflavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT2732, NPT537, NPT93, NPT538 |
| Xlogp | 0.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavonoid O-glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O9 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYQZWONCHDNPDP-QNDFHXLGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.045 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 1.264 |
| Synonyms | 4',7-Dihydroxyisoflavone 7-O-b-D-glucopyranoside, Daidzein 7-glucoside, Daidzein 7-O-beta-D-glucopyranoside, Daidzein 7-O-beta-D-glucoside, Daidzein 7-O-glucoside, Daidzoside, DZN, 7-O-Glucosyl-4'-hydroxyisoflavone, Daidzin, Daidzein 7-O-b-D-glucoside, Daidzein 7-O-β-D-glucoside, daidzein-7-glucoside, daidzin |
| Substituent Name | Isoflavonoid-7-o-glycoside, Isoflavonoid o-glycoside, Isoflavone, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Pyranone, Phenol, Benzenoid, Pyran, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Daidzin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 416.4 |
| 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 | True |
| Esol | -2.4766350666666668 |
| Inchi | InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/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)CO)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 | Isoflavonoid O-glycosides |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Bicuspis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Astragalus Wiedemannianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bertya Dimerostigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15508833 - 6. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Delphinium Barbeyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ducrosia Ismaelis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Hibiscus Schizopetalus (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hyoscyamus Pusillus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Justicia Adhatoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 15. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Parameria Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Platymiscium Floribundum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Pueraria Lobata (Plant) Rel Props:Source_db:npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Styrax Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Teramnus Labialis (Plant) Rel Props:Reference:ISBN:9788171360536 - 26. Outgoing r'ship
FOUND_INto/from Teucrium Marum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all