Kadangustin I
PubChem CID: 24861902
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| Compound Synonyms | Kadangustin I, 5-(1-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl)-2,3-dimethoxyphenol, 5-[1-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol, CHEMBL458950, 1013633-27-6 |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[1-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QTIKNRHPPGSKAY-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.372 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.474 |
| Compound Name | Kadangustin I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.639552696551724 |
| Inchi | InChI=1S/C22H28O7/c1-12(6-14-7-17(25-3)22-19(8-14)28-11-29-22)13(2)20(24)15-9-16(23)21(27-5)18(10-15)26-4/h7-10,12-13,20,23-24H,6,11H2,1-5H3 |
| Smiles | CC(CC1=CC2=C(C(=C1)OC)OCO2)C(C)C(C3=CC(=C(C(=C3)OC)OC)O)O |
| Nring | 3.0 |
| 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