Vibsanol B
PubChem CID: 11144536
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| Compound Synonyms | vibsanol B, [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-(3-hydroxy-4-methylpent-4-enyl)-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate, ((1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-(3-hydroxy-4-methylpent-4-enyl)-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl) 3-methylbut-2-enoate, CHEMBL454851, 443776-36-1 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-(3-hydroxy-4-methylpent-4-enyl)-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C25H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NROSZFYAWYCTMA-XZHYIBAESA-N |
| Fcsp3 | 0.52 |
| Logs | -3.678 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.291 |
| Compound Name | Vibsanol B |
| Prediction Hob Swissadme | 1.0 |
| 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 | 3.0 |
| Esol | -4.5831534000000005 |
| Inchi | InChI=1S/C25H36O6/c1-17(2)15-23(29)31-22-10-13-24(5,12-8-20(27)18(3)4)11-7-19(16-26)21(28)9-14-25(22,6)30/h7,9-10,13-15,20,22,26-27,30H,3,8,11-12,16H2,1-2,4-6H3/b13-10+,14-9+,19-7-/t20?,22-,24-,25-/m1/s1 |
| Smiles | CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\C(=O)/C=C/[C@@]1(C)O)/CO)(C)CCC(C(=C)C)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all