Drummondin E
PubChem CID: 132133
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| Compound Synonyms | Drummondin E, 138169-54-7, (+)-drummondin E, 2-acetyl-4-[[3-acetyl-2,4-dihydroxy-6-(3-methylbut-2-enoxy)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one, CHEBI:65810, 2-acetyl-6-{3-acetyl-2,4-dihydroxy-6-[(3-methylbut-2-en-1-yl)oxy]benzyl}-3,5-dihydroxy-4-methyl-4-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-one, CHEMBL483236, DTXSID70930002, Q27134301, 2,5-Cyclohexadien-1-one, 2-acetyl-6-((3-acetyl-2,4-dihydroxy-6-((3-methyl-2-butenyl)oxy)phenyl)methyl)-3,5-dihydroxy-4-methyl-4-(3-methyl-2-butenyl)-, 2-Acetyl-4-({3-acetyl-2,4-dihydroxy-6-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-acetyl-4-[[3-acetyl-2,4-dihydroxy-6-(3-methylbut-2-enoxy)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C28H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEDVRLBQCALAJC-UHFFFAOYSA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -2.548 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.989 |
| Compound Name | Drummondin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.925479733333334 |
| Inchi | InChI=1S/C28H34O8/c1-14(2)8-10-28(7)26(34)19(25(33)23(17(6)30)27(28)35)12-18-21(36-11-9-15(3)4)13-20(31)22(16(5)29)24(18)32/h8-9,13,31-34H,10-12H2,1-7H3 |
| Smiles | CC(=CCC1(C(=C(C(=C(C1=O)C(=O)C)O)CC2=C(C=C(C(=C2O)C(=O)C)O)OCC=C(C)C)O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients