Excisanin I
PubChem CID: 10360537
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| Compound Synonyms | EXCISANIN I, (1R,2R,4R,9S,10S,12S,13R,16R)-2,12,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-one, (1R,2R,4R,9S,10S,12S,13R,16R)-2,12,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one, CHEMBL480675 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4R,9S,10S,12S,13R,16R)-2,12,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CCHGBDLHPVHECV-MUOUXMPNSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.062 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.995 |
| Compound Name | Excisanin I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5831210000000002 |
| Inchi | InChI=1S/C20H30O5/c1-10-15-11(22)7-13-19(9-21)6-4-5-18(2,3)12(19)8-14(23)20(13,16(10)24)17(15)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,17+,19-,20-/m0/s1 |
| Smiles | CC1(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)O)CO)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients