Pseurata C
PubChem CID: 14756333
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| Compound Synonyms | Pseurata C, ((1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, (1R,2R,4S,6S,9R,10S,13S,16S)-2,16-Dihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo(11.2.1.0,.0,)hexadecan-6-yl acetic acid, (1R,2R,4S,6S,9R,10S,13S,16S)-2,16-Dihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0,.0,]hexadecan-6-yl acetic acid, [(1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL483119, 130396-70-2 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VXFWYBMANDCLHW-KKLUHXGFSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.615 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.192 |
| Compound Name | Pseurata C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9794512000000006 |
| Inchi | InChI=1S/C22H30O6/c1-10-17-12(24)8-14-21(5)7-6-16(28-11(2)23)20(3,4)13(21)9-15(25)22(14,18(10)26)19(17)27/h13-17,19,25,27H,1,6-9H2,2-5H3/t13-,14+,15-,16+,17-,19-,21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]34[C@H]2CC(=O)[C@H]([C@H]3O)C(=C)C4=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients