Vibsanin W
PubChem CID: 10411484
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| Compound Synonyms | Vibsanin W, ((E)-2-((1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl)ethenyl) 3-methylbut-2-enoate, [(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate, CHEMBL516103, 666825-27-0 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C25H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QITBJTPHBLIQAN-SGVLUOOISA-N |
| Fcsp3 | 0.64 |
| Logs | -3.138 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.035 |
| Compound Name | Vibsanin W |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 450.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3754464000000013 |
| Inchi | InChI=1S/C25H38O7/c1-16(2)13-22(29)32-12-9-20-19(14-17(3)27)23(30)18(15-26)7-10-25(20,6)11-8-21(28)24(4,5)31/h7,9,12-13,19-21,26,28,31H,8,10-11,14-15H2,1-6H3/b12-9+/t19-,20-,21?,25+/m0/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=CC[C@]1(C)CCC(C(C)(C)O)O)CO)CC(=O)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all