5-[(8Z,12S,14Z)-12-hydroxyheptadeca-8,14-dienyl]benzene-1,3-diol
PubChem CID: 23626635
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL253133 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(8Z,12S,14Z)-12-hydroxyheptadeca-8,14-dienyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C23H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWQPNCPIVYGVMV-NYUKNHBNSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.316 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.213 |
| Compound Name | 5-[(8Z,12S,14Z)-12-hydroxyheptadeca-8,14-dienyl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.681704830769229 |
| Inchi | InChI=1S/C23H36O3/c1-2-3-11-15-21(24)16-13-10-8-6-4-5-7-9-12-14-20-17-22(25)19-23(26)18-20/h3,8,10-11,17-19,21,24-26H,2,4-7,9,12-16H2,1H3/b10-8-,11-3-/t21-/m1/s1 |
| Smiles | CC/C=C\C[C@H](CC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ampelopsis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asparagus Curillus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Embelia Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hyoscyamus Reticulatus (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Paris Tetraphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Swertia Dilatata (Plant) Rel Props:Source_db:npass_chem_all