Erectquione A
PubChem CID: 636511
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| Compound Synonyms | Erectquione A, 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione, 4-((2E)-3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OXDKRQBRJWYFPA-XNTDXEJSSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.213 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.824 |
| Compound Name | Erectquione A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.569096200000001 |
| Inchi | InChI=1S/C21H28O4/c1-13(2)7-6-8-15(5)10-12-17-18(22)16(11-9-14(3)4)19(23)21(25)20(17)24/h7,9-10,22,24H,6,8,11-12H2,1-5H3/b15-10+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=O)C(=O)C(=C1O)CC=C(C)C)O)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Erectum (Plant) Rel Props:Source_db:cmaup_ingredients