Alboatisin A
PubChem CID: 16737108
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| Compound Synonyms | Alboatisin A, ALBOATISINS A, CHEMBL376585, (1R,2R,4S,5S,9R,10S,12S,15S,16S)-2,15,16-Trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4S,5S,9R,10S,12S,15S,16S)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AEVJUXOVPDPKGQ-JFJWUTIJSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.103 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.0 |
| Compound Name | Alboatisin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5831210000000002 |
| Inchi | InChI=1S/C20H30O5/c1-10-11-7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(22)20(13,16(10)24)17(25)15(11)23/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15-,17+,18+,19+,20-/m0/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@H]([C@@H]([C@H]3O)O)C(=C)C4=O)O)C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Albopilosus (Plant) Rel Props:Source_db:cmaup_ingredients