Albopilosin G
PubChem CID: 11688617
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| Compound Synonyms | ALBOPILOSIN G, (1S,2R,4S,5S,9R,10S,12S,13R,16R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-2,12,16-triol, (1S,2R,4S,5S,9R,10S,12S,13R,16R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,12,16-triol, CHEMBL514404, 871566-42-6 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | QPGCKJBCYULNHP-CQCQHRBRSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | Albopilosin G |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,4S,5S,9R,10S,12S,13R,16R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,12,16-triol |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.8996264 |
| Inchi | InChI=1S/C20H32O4/c1-11-9-20-14(7-12(22)16(11)17(20)24)19(3)6-4-5-18(2,10-21)13(19)8-15(20)23/h12-17,21-24H,1,4-10H2,2-3H3/t12-,13+,14-,15+,16+,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)C(=C)C4)O)O)C)CO |
| Xlogp | 1.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H32O4 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Albopilosus (Plant) Rel Props:Source_db:cmaup_ingredients