(R)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan
PubChem CID: 4484949
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| Compound Synonyms | Mucronulatol, (R)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan, 20878-98-2, 3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol, 3',7-dihydroxy-2',4'-dimethoxyisoflavan, (+)-Mucronulatol, (+/-)-mucronulatol, SpecPlus_000699, Spectrum2_001834, MUCRONULATOL(+/-), 27213-18-9, MLS000697594, DivK1c_006795, SPBio_001907, CHEMBL478971, SCHEMBL4290208, KBio1_001739, CHEBI:174890, HMS2270J22, 3,4-Dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-1-benzopyran-7-ol, CCG-38462, AKOS040735371, FS-8458, SMR000470933 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Description | Isolated from Astragalus gummifer (tragacanth). (±)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan is found in common bean, yellow wax bean, and green bean. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9UNA4, O75496, Q9HC16, P43220, Q9NUW8, O75874, Q9Y6L6, Q9NPD5 |
| Iupac Name | 3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 2.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Molecular Formula | C17H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NUNFZNIXYWTZMW-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.895 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.274 |
| Synonyms | (+-)-Mucronulatol, 7,3'-Dihydroxy-2',4'-dimethoxyisoflavan, (+/-)-mucronulatol, (+)-Mucronulatol, (R)-Mucronulatol, 3',7-Dihydroxy-2',4'-dimethoxyisoflavan, Mucronulatol |
| Compound Name | (R)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.7533575636363636 |
| Inchi | InChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3 |
| Smiles | COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 3'-hydroxy,4'-methoxyisoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zizyphus Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zizyphus Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all