Xerophilusin K
PubChem CID: 10971529
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| Compound Synonyms | xerophilusin K, ((1S,2S,3S,5S,8R,9R,10S,11R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-3-yl) acetate, [(1S,2S,3S,5S,8R,9R,10S,11R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate, CHEMBL400256, 382594-65-2 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3S,5S,8R,9R,10S,11R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PIEODUHIXJYOBG-VPKUEDJQSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.034 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.814 |
| Compound Name | Xerophilusin K |
| Prediction Hob Swissadme | 0.0 |
| 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 | -2.7573450000000004 |
| Inchi | InChI=1S/C22H30O7/c1-10-12-8-13(29-11(2)23)14-20-7-5-6-19(3,4)15(20)18(26)22(27,28-9-20)21(14,16(10)24)17(12)25/h12-15,17-18,25-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,17+,18-,20+,21-,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@]45CCCC([C@H]4[C@@H]([C@@]3(OC5)O)O)(C)C)C(=O)C2=C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients