Dalbergioidin
PubChem CID: 181994
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| Compound Synonyms | dalbergioidin, 30368-42-4, (+-)-Dalbergioidin, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one, 4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one, Dalbergioidine, (+/-)-Dalbergioidin, Isoflavanone, 2',4',5,7-tetrahydroxy-, CHEBI:65, DTXSID20952714, HY-N3674, LMPK12050500, 5,7,2',4'-Tetrahydroxyisoflavanone, AKOS032948917, FS-9458, CS-0024036, Q27105220, B0005-458129, 3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-1-benzopyran-4-one, 2,3-Dihydro-5,7-dihydroxy-3-(2,4-dihydroxyphenyl)-4H-1-benzopyran-4-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | Occcccc6)O))CCOccC6=O))cO)ccc6)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Dolichos biflorus (papadi), Lablab niger (hyacinth bean) and Phaseolus vulgaris (kidney bean). Dalbergioidin is found in many foods, some of which are hyacinth bean, yellow wax bean, adzuki bean, and fruits. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1c1ccccc1 |
| Inchi Key | WNHXBLZBOWXNQO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (+-)-dalbergioidin, 2,3-Dihydro-5,7-dihydroxy-3-(2,4-dihydroxyphenyl)-4H-1-benzopyran-4-one, 9CI, 5,7,2',4'-Tetrahydroxyisoflavanone, Dalbergioidin, (+-)-Dalbergioidin, 2,3-dihydro-5,7-Dihydroxy-3-(2,4-dihydroxyphenyl)-4H-1-benzopyran-4-one, 9ci, 2,4,5,7-tetrahydroxyisoflavanone, 5,7,2',4'-tetrahydroxyisoflavanone, dalbergiodin, dalbergioiden, dalbergioidin |
| Substituent Name | Hydroxyisoflavonoid, Isoflavanone, Isoflavanol, Chromone, 1-benzopyran, Benzopyran, Chromane, Aryl alkyl ketone, Aryl ketone, Resorcinol, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Vinylogous acid, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Dalbergioidin |
| Kingdom | Organic compounds |
| Exact Mass | 288.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 288.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2 |
| Smiles | C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=C(C=C(C=C3)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoflavanones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Gangeticum (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Desmodium Oojeinense (Plant) Rel Props:Reference:ISBN:9788172363178 - 3. Outgoing r'ship
FOUND_INto/from Lablab Niger (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lablab Purpureus (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phaseolus Lunatus (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Reference:ISBN:9788172363178 - 10. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Vigna Umbellata (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729