Mzikonone
PubChem CID: 14109464
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| Compound Synonyms | MZIKONONE, ((5R,7R,8R,9R,10R,12S,13S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta(a)phenanthren-12-yl) acetate, [(5R,7R,8R,9R,10R,12S,13S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate, CHEMBL2386308 |
|---|---|
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(5R,7R,8R,9R,10R,12S,13S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C28H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JBTSRQIIEOLTOD-FTEJKVAVSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.462 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.082 |
| Compound Name | Mzikonone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.212384612121213 |
| Inchi | InChI=1S/C28H38O5/c1-16(29)33-24-14-21-26(4)11-9-22(30)25(2,3)20(26)13-23(31)28(21,6)19-8-7-18(27(19,24)5)17-10-12-32-15-17/h8,10,12,15,18,20-21,23-24,31H,7,9,11,13-14H2,1-6H3/t18-,20-,21+,23+,24-,26-,27-,28-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@]3(CCC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=COC=C5)C)O)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Pictum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lathyrus Sylvestris (Plant) Rel Props:Source_db:npass_chem_all