Nervonin J
PubChem CID: 24861907
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| Compound Synonyms | NERVONIN J, ((1S,4R,6S,8S,9S,10R,11S,13S,15R)-6,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-15-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,4R,6S,8S,9S,10R,11S,13S,15R)-6,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL513483 |
|---|---|
| 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 | [(1S,4R,6S,8S,9S,10R,11S,13S,15R)-6,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZCRPVWMRYCOZCH-BGNALAMCSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.327 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.064 |
| Compound Name | Nervonin J |
| 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 | -2.588750400000001 |
| Inchi | InChI=1S/C22H32O6/c1-10-12-6-13(24)18-21(5)16(27)7-15(26)20(3,4)17(21)14(25)9-22(18,8-12)19(10)28-11(2)23/h12-13,15-19,24,26-27H,1,6-9H2,2-5H3/t12-,13+,15+,16+,17-,18+,19-,21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@@H]([C@@H]3[C@]1(C2)CC(=O)[C@H]4[C@]3([C@H](C[C@@H](C4(C)C)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients