Jolkinol D
PubChem CID: 71719801
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| Compound Synonyms | Jolkinol D, ((1R,3E,5R,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo(10.3.0.05,7)pentadeca-3,10-dienyl) acetate, [(1R,3E,5R,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] acetate, CHEMBL2315610, 62820-14-8 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3E,5R,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOSTXBQUXUOFQQ-FTKVYYONSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.49 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.399 |
| Compound Name | Jolkinol D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.274062800000001 |
| Inchi | InChI=1S/C22H32O4/c1-12-7-8-16-17(21(16,5)6)10-13(2)20(25)22(26-15(4)23)11-14(3)19(24)18(22)9-12/h9-10,14,16-19,24H,7-8,11H2,1-6H3/b12-9+,13-10+/t14-,16-,17+,18-,19-,22+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1O)/C=C(/CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)\C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients