5-Epi-Vibsanin G
PubChem CID: 10388101
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| Compound Synonyms | 5-epi-vibsanin G, ((E)-2-((1S,2S,7R)-5-(hydroxymethyl)-2-(3-hydroxy-4-methylpent-4-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl)ethenyl) 3-methylbut-2-enoate, [(E)-2-[(1S,2S,7R)-5-(hydroxymethyl)-2-(3-hydroxy-4-methylpent-4-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate, CHEMBL480093, 663903-97-7 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(E)-2-[(1S,2S,7R)-5-(hydroxymethyl)-2-(3-hydroxy-4-methylpent-4-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C25H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOUIWALHPPJDOP-CZRULFJLSA-N |
| Fcsp3 | 0.56 |
| Logs | -2.059 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.336 |
| Compound Name | 5-Epi-Vibsanin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.082753400000001 |
| Inchi | InChI=1S/C25H36O6/c1-16(2)13-23(29)31-12-9-21-20(14-18(5)27)24(30)19(15-26)7-10-25(21,6)11-8-22(28)17(3)4/h7,9,12-13,20-22,26,28H,3,8,10-11,14-15H2,1-2,4-6H3/b12-9+/t20-,21+,22?,25-/m1/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)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 - 2. Outgoing r'ship
FOUND_INto/from Viburnum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all