2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
PubChem CID: 167846
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| Compound Synonyms | 19833-82-0, 2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione, Sorgoleone-364, 2-hydroxy-5-methoxy-3-tridecyl-1,4-benzoquinone, 2-hydroxy-5-methoxy-3-tridecyl[1,4]benzoquinone, 2-Hydroxy-5-methoxy-3-tridecyl-[1,4]benzoquinone, 2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-tridecyl-, Rapanone, derivative of, p-Benzoquinone, 2-hydroxy-5-methoxy-3-tridecyl-, CHEMBL2269075, SCHEMBL16465702, DTXSID50941671, FRAFMLCDGYVHNZ-UHFFFAOYSA-N, BDBM50078855, AM-573/21176003 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P69560, P09917, P18054, P16050, Q2M385 |
| Iupac Name | 2-hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT570, NPT3167 |
| Xlogp | 6.8 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRAFMLCDGYVHNZ-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.278 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.072 |
| Compound Name | 2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3647768 |
| Inchi | InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(24-2)20(16)23/h15,22H,3-14H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCC1=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 Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all