psi-Rhodomyrtoxin
PubChem CID: 441926
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| Compound Synonyms | psi-Rhodomyrtoxin, 24563-20-0, Pseudorhodomyrtoxin, 2-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methylbutanoyl)dibenzofuran-4-yl]butan-1-one, C08951, ZINC00897895, AC1L9BXW, CHEBI:10635, DTXSID70331671, Q27108670 |
|---|---|
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methylbutanoyl)dibenzofuran-4-yl]butan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C24H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQBYYZVWUPSKDT-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -1.344 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.367 |
| Compound Name | psi-Rhodomyrtoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.260204780645163 |
| Inchi | InChI=1S/C24H28O7/c1-7-10(4)18(26)17-22(30)12(6)21(29)16-15-20(28)11(5)19(27)14(13(25)8-9(2)3)23(15)31-24(16)17/h9-10,27-30H,7-8H2,1-6H3 |
| Smiles | CCC(C)C(=O)C1=C(C(=C(C2=C1OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients