Vibsanin B
PubChem CID: 15817377
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| Compound Synonyms | vibsanin B, vibsanine B, CHEBI:131781, (1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-en-1-yl)-8-oxocycloundeca-2,6,9-trien-1-yl 3-methylbut-2-enoate, [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate, ((1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl) 3-methylbut-2-enoate, CHEMBL497443, Q27225253, 72506-15-1 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| 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)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C25H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYXPHGPELZUVGI-QYGPLFBNSA-N |
| Fcsp3 | 0.52 |
| Logs | -4.55 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.352 |
| Compound Name | Vibsanin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.287059600000001 |
| Inchi | InChI=1S/C25H36O5/c1-18(2)8-7-12-24(5)13-9-20(17-26)21(27)10-15-25(6,29)22(11-14-24)30-23(28)16-19(3)4/h8-11,14-16,22,26,29H,7,12-13,17H2,1-6H3/b14-11+,15-10+,20-9-/t22-,24+,25-/m1/s1 |
| Smiles | CC(=CCC[C@]\1(C/C=C(\C(=O)/C=C/[C@@]([C@@H](/C=C1)OC(=O)C=C(C)C)(C)O)/CO)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 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 - 3. Outgoing r'ship
FOUND_INto/from Viburnum Suspensum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all