Albopilosin B
PubChem CID: 11610905
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ALBOPILOSIN B, ((1R,2R,4S,5S,9R,10S,12S,13R,15R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1R,2R,4S,5S,9R,10S,12S,13R,15R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL458258, 871566-37-9 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,4S,5S,9R,10S,12S,13R,15R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CURUPWUJKYCHHO-XGALNGSSSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.149 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.763 |
| Compound Name | Albopilosin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7935496000000017 |
| Inchi | InChI=1S/C22H34O6/c1-11-17-13(25)8-15-21(4)7-5-6-20(3,10-23)14(21)9-16(26)22(15,18(17)27)19(11)28-12(2)24/h13-19,23,25-27H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,18+,19+,20+,21+,22+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@@H]2[C@H](C[C@@H]3[C@]1([C@@H]2O)[C@@H](C[C@H]4[C@]3(CCC[C@]4(C)CO)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Albopilosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Wikstroemioides (Plant) Rel Props:Source_db:cmaup_ingredients