[(1S,2S,3E,5R,7E,11R)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
PubChem CID: 163027467
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2S,3E,5R,7E,11R)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C25H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZECWCCJJGKHQY-ZLBREONZSA-N |
| Fcsp3 | 0.56 |
| Logs | -5.135 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.83 |
| Compound Name | [(1S,2S,3E,5R,7E,11R)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.225665800000002 |
| Inchi | InChI=1S/C25H36O4/c1-18(2)8-7-13-24(5)14-11-20(17-26)9-10-22-25(6,29-22)21(12-15-24)28-23(27)16-19(3)4/h7-8,11-12,15-16,21-22,26H,1,9-10,13-14,17H2,2-6H3/b8-7+,15-12+,20-11+/t21-,22+,24+,25+/m0/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)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 - 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 Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients