drummondin B
PubChem CID: 10434193
Connections displayed (default: 10).
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| Compound Synonyms | drummondin B, CHEMBL484442 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C25H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSDWBCVVFGKPAD-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.218 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.72 |
| Compound Name | drummondin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.994789654545456 |
| Inchi | InChI=1S/C25H28O8/c1-7-15(27)17-20(30)14(22(31)25(5,6)23(17)32)10-13-18(28)12-8-9-24(3,4)33-21(12)16(11(2)26)19(13)29/h8-9,28-31H,7,10H2,1-6H3 |
| 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)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