3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
PubChem CID: 5318477
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| Compound Synonyms | CHEMBL3416175, 502482-39-5, 3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione, DTXSID101186824, BDBM50078858 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P09917, P18054, P16050, Q2M385 |
| Iupac Name | 3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT570 |
| Xlogp | 8.5 |
| Molecular Formula | C23H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQIANGZKDMBPFV-UHFFFAOYSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -4.298 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.318 |
| Compound Name | 3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4608286 |
| Inchi | InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all