Sorgoleone-360
PubChem CID: 76308647
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| Compound Synonyms | Sorgoleone-360, 2-hydroxy-5-methoxy-3-((8Z,11Z)-pentadeca-8,11-dienyl)cyclohexa-2,5-diene-1,4-dione, 2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11-dienyl]cyclohexa-2,5-diene-1,4-dione, CHEMBL2269077 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P69560 |
| Iupac Name | 2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11-dienyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBZLKENMOXIMDN-AFJQJTPPSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.604 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.33 |
| Compound Name | Sorgoleone-360 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.179762800000001 |
| Inchi | InChI=1S/C22H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h5-6,8-9,17,24H,3-4,7,10-16H2,1-2H3/b6-5-,9-8- |
| Smiles | CCC/C=C\C/C=C\CCCCCCCC1=C(C(=O)C=C(C1=O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all