Isomucronulatol
PubChem CID: 602152
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| Compound Synonyms | Isomucronulatol, 52250-35-8, 7,2'-Dihydroxy-3',4'-dimethoxyisoflavan, Astraisoflavan, 3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol, 2',7-dihydroxy-3',4'-dimethoxyisoflavan, DTXSID30345153, 3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol, 3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol, 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-, DTXCID80296227, CHEBI:169277, NQRBAPDEZYMKFL-UHFFFAOYSA-N, HY-N2495, LMPK12080033, MFCD27968612, MSK158851, AKOS030530354, NCGC00384753-01, AC-34623, DA-54435, MS-24357, CS-0022766, 3-(2-Hydroxy-3,4-dimethoxyphenyl)-7-chromanol #, 7,2'-Dihydroxy-3',4'-dimethoxyisoflavan pound>>Isomucronulatol, Isomucronulatol3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol, 2',7-dihydroxy-3',4'-dimethoxyisoflavan, Astraisoflavan |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COccOC))cccc6O))CCOccC6)cccc6)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Glycyrrhiza glabra (licorice). Isomucronulatol is found in many foods, some of which are tea, yellow wax bean, green bean, and common bean. |
| Scaffold Graph Node Level | C1CCC(C2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| 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-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| 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 | C17H18O5 |
| Scaffold Graph Node Bond Level | c1ccc(C2COc3ccccc3C2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NQRBAPDEZYMKFL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.858 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.146 |
| Synonyms | 2',7-Dihydroxy-3',4'-dimethoxyisoflavan, 7,2'-Dihydroxy-3',4'-dimethoxyisoflavan, Astraisoflavan, Isomucronulatol, mucronulatol, iso |
| Substituent Name | 3p-methoxyisoflavonoid-skeleton, Hydroxyisoflavonoid, Isoflavanol, Isoflavan, O-dimethoxybenzene, Dimethoxybenzene, 1-benzopyran, Methoxyphenol, Benzopyran, Chromane, Methoxybenzene, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | Isomucronulatol |
| 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 |
| 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 | -3.753357563636364 |
| Inchi | InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)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)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 Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776 - 4. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all