Albopilosin F
PubChem CID: 11560591
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| Compound Synonyms | ALBOPILOSIN F, CHEMBL456523 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,4S,5S,9R,10S,12S,13R,14S,16R)-2,12,16-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C22H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORSUIUGZTSBDDK-LDNCEZQRSA-N |
| Fcsp3 | 0.9090909090909092 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Albopilosin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.23 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 410.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7700434000000005 |
| Inchi | InChI=1S/C22H34O7/c1-11(24)29-10-20(2)5-4-6-21(3)14(20)8-16(26)22-15(21)7-13(25)17(19(22)28)12(9-23)18(22)27/h12-17,19,23,25-26,28H,4-10H2,1-3H3/t12-,13+,14-,15+,16-,17-,19-,20-,21-,22+/m1/s1 |
| Smiles | CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)[C@H](C4=O)CO)O)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Albopilosus (Plant) Rel Props:Source_db:cmaup_ingredients