Xerophilusin X1
PubChem CID: 23626973
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| Compound Synonyms | xerophilusin X1, ((1S,2S,3S,5S,6R,8R,9R,10S,11R,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-3-yl) acetate, [(1S,2S,3S,5S,6R,8R,9R,10S,11R,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate, CHEMBL413042 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3S,5S,6R,8R,9R,10S,11R,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C23H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRMLBPAIEMVEHI-WNMHGSSHSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -3.808 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.061 |
| Compound Name | Xerophilusin X1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4586054000000015 |
| Inchi | InChI=1S/C23H34O8/c1-11(24)31-14-8-12-13(9-29-4)18(26)22(17(12)25)15(14)21-7-5-6-20(2,3)16(21)19(27)23(22,28)30-10-21/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13-,14-,15-,16+,17+,19-,21+,22+,23-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@@H](C(=O)[C@@]3([C@@H]1[C@]45CCCC([C@H]4[C@@H]([C@@]3(OC5)O)O)(C)C)[C@@H]2O)COC |
| 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