Isoduartin
PubChem CID: 10065329
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isoduartin, (+-)-7,2'-Dihydroxy-8,3',4'-trimethoxyisoflavan, CHEMBL510553, LMPK12080041, 101153-40-6, 2',7-dihydroxy-3',4',8-trimethoxyisoflavan, 3-(2-hydroxy-3,4-dimethoxyphenyl)-8-methoxy-3,4-dihydro-2H-chromen-7-ol |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2-hydroxy-3,4-dimethoxyphenyl)-8-methoxy-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BHZCUYWXAHPWFV-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.774 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.014 |
| Compound Name | Isoduartin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8209824 |
| Inchi | InChI=1S/C18H20O6/c1-21-14-7-5-12(15(20)18(14)23-3)11-8-10-4-6-13(19)17(22-2)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3 |
| Smiles | COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all