Kadangustin H
PubChem CID: 24861901
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| Compound Synonyms | Kadangustin H, 5-(4-(3,4-dimethoxyphenyl)-1-hydroxy-2,3-dimethylbutyl)-2,3-dimethoxyphenol, 5-[4-(3,4-dimethoxyphenyl)-1-hydroxy-2,3-dimethylbutyl]-2,3-dimethoxyphenol, CHEMBL458390, 1013633-26-5 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[4-(3,4-dimethoxyphenyl)-1-hydroxy-2,3-dimethylbutyl]-2,3-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GODBAIBQKRVUNY-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.223 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.419 |
| Compound Name | Kadangustin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5922940571428565 |
| Inchi | InChI=1S/C22H30O6/c1-13(9-15-7-8-18(25-3)19(10-15)26-4)14(2)21(24)16-11-17(23)22(28-6)20(12-16)27-5/h7-8,10-14,21,23-24H,9H2,1-6H3 |
| Smiles | CC(CC1=CC(=C(C=C1)OC)OC)C(C)C(C2=CC(=C(C(=C2)OC)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all