Pseurata F
PubChem CID: 45271569
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| Compound Synonyms | Pseurata F, ((1R,2R,4R,6S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, (1R,2R,4R,6S,8S,9R,10S,13S,16S)-2,8,16-Trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo(11.2.1.0,.0,)hexadecan-6-yl acetic acid, (1R,2R,4R,6S,8S,9R,10S,13S,16S)-2,8,16-Trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0,.0,]hexadecan-6-yl acetic acid, [(1R,2R,4R,6S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL551316, 132741-72-1 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,4R,6S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-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 | 0.4 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | REFIHMWJFFYWEB-WMWOWNBCSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.352 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.639 |
| Compound Name | Pseurata F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4675450000000008 |
| Inchi | InChI=1S/C22H30O7/c1-9-17-11(24)6-13-21(5)12(7-15(26)22(13,18(9)27)19(17)28)20(3,4)16(8-14(21)25)29-10(2)23/h12-17,19,25-26,28H,1,6-8H2,2-5H3/t12-,13+,14+,15-,16+,17-,19-,21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]([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)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients