Shikoccidin
PubChem CID: 54599671
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| Compound Synonyms | Shikoccidin, 73211-10-6, NSC607641, DTXSID40712812, NSC-607641, Kaur-16-en-15-one,9,14-trihydroxy-, (3.beta.,7.alpha.,14R)-, (3beta,5xi,9beta,10xi,14S)-7,9,14-Trihydroxy-15-oxokaur-16-en-3-yl acetate |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(6S,10R,16S)-2,10,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GUPYZKQZOPXFIL-AQSLVYABSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.367 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.468 |
| Compound Name | Shikoccidin |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0108504000000003 |
| Inchi | InChI=1S/C22H32O6/c1-11-13-6-9-21(27)20(5)8-7-16(28-12(2)23)19(3,4)14(20)10-15(24)22(21,17(11)25)18(13)26/h13-16,18,24,26-27H,1,6-10H2,2-5H3/t13?,14?,15?,16-,18-,20?,21+,22?/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC2(C(C1(C)C)CC(C34[C@]2(CCC([C@@H]3O)C(=C)C4=O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Shikokiana (Plant) Rel Props:Source_db:cmaup_ingredients