Homoferreirin
PubChem CID: 442788
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| Compound Synonyms | Homoferreirin, 482-01-9, 3-(2,4-DIMETHOXYPHENYL)-5,7-DIHYDROXY-CHROMAN-4-ONE, 3-(2,4-dimethoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one, 3-(2,4-Dimethoxyphenyl)-5,7-dihydroxychroman-4-one, 5,7-dihydroxy-2',4'-dimethoxyisoflavanone, 3-(2,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one, starbld0019167, CHEBI:5754, DTXSID50331952, LMPK12050502, AKOS030553610, FS-9424, XH161798, Q27106879, 3-(2,4-dimethoxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-1-benzopyran-4-one, 5,7-Dihydroxy-2?,4?-dimethoxyisoflavanone, (+/-)-Homoferreirin, 3-(2,4-Dimethoxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COcccccc6)OC)))CCOccC6=O))cO)ccc6)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Cicer arietinum (chickpea). Homoferreirin is found in chickpea and pulses. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,4-dimethoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMLDNMHDNFCNCW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.951 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.767 |
| Synonyms | 5,7-Dihydroxy-2',4'-dimethoxyisoflavanone, Homoferreirin, homoferreirin |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Homoferreirin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| 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 | -3.7910027565217392 |
| Inchi | InChI=1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3 |
| Smiles | COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC |
| Nring | 3.0 |
| 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 Astragalus Cicer (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cicer Cuneatum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cicer Microphyllum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Desmodium Canadense (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Desmodium Canum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Desmodium Cephalotes (Plant) Rel Props:Reference: - 8. Outgoing r'ship
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FOUND_INto/from Desmodium Heterocarpon (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Desmodium Laxiflorum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
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FOUND_INto/from Desmodium Oojeinense (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053; ISBN:9788190115162 - 18. Outgoing r'ship
FOUND_INto/from Desmodium Oxyphyllum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
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FOUND_INto/from Desmodium Styracifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Desmodium Tiliaefolium (Plant) Rel Props:Reference: - 25. Outgoing r'ship
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FOUND_INto/from Desmodium Velutinum (Plant) Rel Props:Reference: