Drummondin A
PubChem CID: 5316970
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| Compound Synonyms | Drummondin A, 119171-76-5, CHEMBL484239, DTXSID60415717, C09004, 4-[(5,7-dihydroxy-2,2-dimethyl-8-propanoyl-chromen-6-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoyl-cyclohexa-2,4-dien-1-one, AC1NSUZ4, 4-((5,7-dihydroxy-2,2-dimethyl-8-propanoyl-chromen-6-yl)methyl)-3,5-dihydroxy-6,6-dimethyl-2-propanoyl-cyclohexa-2,4-dien-1-one, DTXCID90366566 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(5,7-dihydroxy-2,2-dimethyl-8-propanoylchromen-6-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C26H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHWKHBMFNXXUHX-UHFFFAOYSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -2.489 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.001 |
| Compound Name | Drummondin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.011799835294119 |
| Inchi | InChI=1S/C26H30O8/c1-7-15(27)17-20(30)13(19(29)12-9-10-25(3,4)34-22(12)17)11-14-21(31)18(16(28)8-2)24(33)26(5,6)23(14)32/h9-10,29-32H,7-8,11H2,1-6H3 |
| Smiles | CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)CC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Drosera Peltata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients