Ferreirin
PubChem CID: 442771
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| Compound Synonyms | Ferreirin, 32898-79-6, CHEBI:5018, DTXSID40331946, 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one, 2',5,7-Trihydroxy-4'-methoxyisoflavanone, 2,3-Dihydro-5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, 5,7-Dihydroxy-3-(2-hydroxy-4-methoxyphenyl)chroman-4-one, 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one, 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one, DTXCID70283040, LMPK12050501, 5,7,2'-trihydroxy-4'-methoxyisoflavanone, Q27106626 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COcccccc6)O))CCOccC6=O))cO)ccc6)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Cajanus cajan (pigeon pea). Ferreirin is found in pigeon pea and pulses. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBEPNYOFLRIAGR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1875 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 2',5,7-Trihydroxy-4'-methoxyisoflavanone, Ferreirin, 2,3-Dihydro-5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, ferreirin |
| Substituent Name | Methoxyisoflavonoid skeleton, Hydroxyisoflavonoid, Isoflavanone, Isoflavanol, Isoflavan, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Chromane, Methoxybenzene, Aryl alkyl ketone, Aryl ketone, Resorcinol, Phenol ether, Anisole, 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 | Ferreirin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| 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 |
| Esol | -3.5796847636363633 |
| Inchi | InChI=1S/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3 |
| Smiles | COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 4'-O-methylated isoflavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cajanus Cajan (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cajanus Scarabaeoides (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Cajanus Trinervius (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Desmodium Oojeinense (Plant) Rel Props:Reference:ISBN:9788172363178 - 5. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Reference: