Drummondin C
PubChem CID: 164100
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Drummondin C, 119171-78-7, 2-acetyl-4-[(8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one, CHEMBL484443, DTXSID10922880, 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-4,4-dimethyl-, 2-Acetyl-4-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 951.0 |
| 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-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C24H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHMWXOJUAJSAHT-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.177 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.444 |
| Compound Name | Drummondin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6819268 |
| Inchi | InChI=1S/C24H26O8/c1-10(25)15-18(28)13(17(27)12-7-8-23(3,4)32-20(12)15)9-14-19(29)16(11(2)26)22(31)24(5,6)21(14)30/h7-8,27-30H,9H2,1-6H3 |
| Smiles | CC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C)O)O |
| 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