Mezzettiaside 8
PubChem CID: 9987864
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| Compound Synonyms | MEZZETTIASIDE 8, ((2S,3S,4S,5R,6R)-4-((2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-((2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl) hexanoate, [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate, CHEMBL505158, 215668-50-1 |
|---|---|
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C38H64O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFBUDPHMUJKWKY-SHJIKHEYSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -4.751 |
| Rotatable Bond Count | 24.0 |
| Logd | 2.947 |
| Compound Name | Mezzettiaside 8 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 792.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 792.414 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 792.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6164606000000035 |
| Inchi | InChI=1S/C38H64O17/c1-9-11-13-14-15-17-19-46-36-29(45)32(30(21(4)48-36)53-26(42)18-16-12-10-2)54-38-35(52-25(8)41)34(31(22(5)49-38)50-23(6)39)55-37-33(51-24(7)40)28(44)27(43)20(3)47-37/h20-22,27-38,43-45H,9-19H2,1-8H3/t20-,21-,22-,27-,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-/m0/s1 |
| Smiles | CCCCCCCCO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)CCCCC)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)OC(=O)C)OC(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mezzettia Leptopoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all