Albopilosin E
PubChem CID: 11602783
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| Compound Synonyms | ALBOPILOSIN E, (1S,2R,4S,5S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo(11.2.1.01,10.04,9)hexadecan-12-one, (1S,2R,4S,5S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one, CHEMBL456312, 871566-40-4 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | YZTGEXBKZQSPCH-QRDADKPWSA-N |
| Fcsp3 | 0.95 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | Albopilosin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4S,5S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.6019202 |
| Inchi | InChI=1S/C20H32O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h10,12-17,21,23-25H,4-9H2,1-3H3/t10-,12-,13+,14-,15-,16-,17-,18-,19-,20+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H]([C@]3([C@@H]1O)[C@@H](C[C@@H]4[C@@](CCC[C@]4([C@@H]3CC2=O)C)(C)CO)O)O |
| Xlogp | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H32O5 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Albopilosus (Plant) Rel Props:Source_db:cmaup_ingredients