Drummondin F
PubChem CID: 129595
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| Compound Synonyms | Drummondin F, 122127-73-5, (+)-drummondin F, CHEBI:65811, 2-acetyl-4-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one, 2-acetyl-6-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)benzyl]-3,5-dihydroxy-4-methyl-4-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-one, CHEMBL521158, DTXSID00924090, Q27134302, 2,5-Cyclohexadien-1-one, 2-acetyl-6-((3-acetyl-2,4,6-trihydroxy-5-(3-methyl-2-butenyl)phenyl)methyl)-3,5-dihydroxy-4-methyl-4-(3-methyl-2-butenyl)-, (+)-, 2-Acetyl-4-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]methyl}-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-acetyl-4-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C28H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDWYGCPWMNLBEA-UHFFFAOYSA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -2.246 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.586 |
| Compound Name | Drummondin F |
| 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 | -6.054479733333334 |
| Inchi | InChI=1S/C28H34O8/c1-13(2)8-9-17-22(31)18(24(33)20(15(5)29)23(17)32)12-19-25(34)21(16(6)30)27(36)28(7,26(19)35)11-10-14(3)4/h8,10,31-35H,9,11-12H2,1-7H3 |
| Smiles | CC(=CCC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)CC=C(C)C)O)O)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