Rabdoloxin A
PubChem CID: 45271373
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| Compound Synonyms | rabdoloxin A, (1R,2R,4S,5S,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-11,15-dione, (1R,2R,4S,5S,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione, CHEMBL549680, 125484-99-3 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4S,5S,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RAYXYTDTYUFFJV-OMNYJYFXSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.29 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.145 |
| Compound Name | Rabdoloxin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1469156000000007 |
| Inchi | InChI=1S/C20H28O6/c1-9-12-13(23)14(24)15-19(3)6-4-5-18(2,8-21)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-13,15,17,21-23,26H,1,4-8H2,2-3H3/t10-,11-,12-,13-,15+,17-,18-,19-,20-/m1/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C(=O)[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients