Kadangustin J
PubChem CID: 24861903
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| Compound Synonyms | KADANGUSTIN J, 4,4-bis(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol, CHEMBL458951, 1013633-28-7 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4-bis(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCYCSEDIGPJTTD-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.38 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.331 |
| Compound Name | Kadangustin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6812462888888895 |
| Inchi | InChI=1S/C22H30O5/c1-14(13-23)15(2)22(16-7-9-18(24-3)20(11-16)26-5)17-8-10-19(25-4)21(12-17)27-6/h7-12,14-15,22-23H,13H2,1-6H3 |
| Smiles | CC(CO)C(C)C(C1=CC(=C(C=C1)OC)OC)C2=CC(=C(C=C2)OC)OC |
| 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