Vibsanin Q
PubChem CID: 11154724
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| Compound Synonyms | Vibsanin Q, ((1S,4E,7S,8E,10R,11R)-4-(hydroxymethyl)-7-((E)-4-methoxy-4-methylpent-2-enyl)-7,11-dimethyl-12-oxabicyclo(9.1.0)dodeca-4,8-dien-10-yl) 3-methylbut-2-enoate, [(1S,4E,7S,8E,10R,11R)-4-(hydroxymethyl)-7-[(E)-4-methoxy-4-methylpent-2-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-10-yl] 3-methylbut-2-enoate, CHEMBL470762, 666825-21-4 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(E)-4-methoxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C26H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TVVRWBNLBVCRPH-XYBUGXQZSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.481 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.623 |
| Compound Name | Vibsanin Q |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 432.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.6338262000000014 |
| Inchi | InChI=1S/C26H40O5/c1-19(2)17-23(28)30-21-12-16-25(5,14-8-13-24(3,4)29-7)15-11-20(18-27)9-10-22-26(21,6)31-22/h8,11-13,16-17,21-22,27H,9-10,14-15,18H2,1-7H3/b13-8+,16-12+,20-11+/t21-,22+,25+,26+/m1/s1 |
| Smiles | CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\CC[C@H]2[C@]1(O2)C)/CO)(C)C/C=C/C(C)(C)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crassocephalum Crepidioides (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ficus Ruficaulis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Narcissus Pseudonarcissus (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all