Drummondin D
PubChem CID: 132131
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| Compound Synonyms | Drummondin D, 138169-52-5, (+)-drummondin D, 2-acetyl-4-[(8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one, CHEBI:65809, 2-acetyl-6-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-4-methyl-4-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-one, CHEMBL521287, DTXSID50930000, Q27134300, 2,5-Cyclohexadien-1-one, 2-acetyl-6-((8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-3,5-dihydroxy-4-methyl-4-(3-methyl-2-butenyl)-, 2-Acetyl-4-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)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 | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-acetyl-4-[(8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C28H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXQOEJUMZZHKAH-UHFFFAOYSA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -2.272 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.861 |
| Compound Name | Drummondin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 496.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.764480533333335 |
| Inchi | InChI=1S/C28H32O8/c1-13(2)8-11-28(7)25(34)18(23(33)20(15(4)30)26(28)35)12-17-21(31)16-9-10-27(5,6)36-24(16)19(14(3)29)22(17)32/h8-10,31-34H,11-12H2,1-7H3 |
| Smiles | CC(=CCC1(C(=C(C(=C(C1=O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C)O)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients