Rabdokunmin A
PubChem CID: 14563758
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| Compound Synonyms | rabdokunmin A, ((1R,2R,4R,9R,10S,11R,12R,13R,16R)-2,11,12-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, (1R,2R,4R,9R,10S,11R,12R,13S,16R)-2,11,12-Trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo(11.2.1.0,.0,)hexadecan-16-yl acetic acid, (1R,2R,4R,9R,10S,11R,12R,13S,16R)-2,11,12-Trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0,.0,]hexadecan-16-yl acetic acid, [(1R,2R,4R,9R,10S,11R,12R,13R,16R)-2,11,12-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL564723, 126005-65-0 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,4R,9R,10S,11R,12R,13R,16R)-2,11,12-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LRAPSEMSDUSGKJ-ZNOXZNBMSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -2.885 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.562 |
| Compound Name | Rabdokunmin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4140504000000003 |
| Inchi | InChI=1S/C22H32O6/c1-10-14-15(25)16(26)17-21(5)8-6-7-20(3,4)12(21)9-13(24)22(17,18(10)27)19(14)28-11(2)23/h12-17,19,24-26H,1,6-9H2,2-5H3/t12-,13-,14-,15-,16+,17+,19-,21-,22-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2[C@H]([C@@H]([C@@H]3[C@]1([C@@H](C[C@H]4[C@]3(CCCC4(C)C)C)O)C(=O)C2=C)O)O |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Isodon Wikstroemioides (Plant) Rel Props:Source_db:cmaup_ingredients