Neovibsanin B
PubChem CID: 25259221
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Neovibsanin B, [(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Is Pains | False |
| Molecular Formula | C26H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YNJGXQUTVLYUEZ-QUJJFIQJSA-N |
| Fcsp3 | 0.6538461538461539 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Neovibsanin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.272 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 430.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.068627000000001 |
| Inchi | InChI=1S/C26H38O5/c1-18(2)9-8-12-24(5)13-10-20-17-30-22-16-25(6,28-7)31-26(20,22)21(24)11-14-29-23(27)15-19(3)4/h9-11,14-15,21-22H,8,12-13,16-17H2,1-7H3/b14-11+/t21-,22+,24+,25+,26-/m1/s1 |
| Smiles | CC(=CCC[C@]1(CC=C2CO[C@@H]3[C@@]2([C@@H]1/C=C/OC(=O)C=C(C)C)O[C@](C3)(C)OC)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients