Enhydrin
PubChem CID: 44409570
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Enhydrin, enhydrine, CHEMBL206765, BDBM50377905 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT31 |
| Xlogp | 1.4 |
| Molecular Formula | C23H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCBNPTWPJQLHQN-ZRVFLOPNSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -3.945 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.307 |
| Compound Name | Enhydrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.120795400000002 |
| Inchi | InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14+,15-,16-,17-,18+,22+,23-/m0/s1 |
| Smiles | C[C@H]1[C@@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC/C=C(\[C@@H]2OC(=O)C)/C(=O)OC)C)OC(=O)C3=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients