[(6E,8S,10E)-8-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-5-yl] acetate
PubChem CID: 46882953
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| Compound Synonyms | CHEMBL1079138, SCHEMBL12362734 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(6E,8S,10E)-8-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C26H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPZNNGDJDDVSLA-JWINZSDRSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -4.917 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.701 |
| Compound Name | [(6E,8S,10E)-8-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.439073200000001 |
| Inchi | InChI=1S/C26H32O6/c1-17(2)6-10-24(31-20(5)27)19(4)15-22(28)14-18(3)12-13-30-23-9-7-21-8-11-26(29)32-25(21)16-23/h6-9,11-12,15-16,22,24,28H,10,13-14H2,1-5H3/b18-12+,19-15+/t22-,24?/m0/s1 |
| Smiles | CC(=CCC(/C(=C/[C@H](C/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O)/C)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all