Acronyculatin D
PubChem CID: 11010921
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| Compound Synonyms | ACRONYCULATIN D, 1-(4,6-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-2-methoxyphenyl)ethanone, 1-[4,6-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-2-methoxyphenyl]ethanone, CHEMBL457948, 578716-70-8 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14679 |
| Iupac Name | 1-[4,6-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-2-methoxyphenyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C14H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SWKMOSGQUUWFRB-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.273 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.409 |
| Compound Name | Acronyculatin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 266.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8437008105263155 |
| Inchi | InChI=1S/C14H18O5/c1-7(2)10(16)5-9-11(17)6-12(18)13(8(3)15)14(9)19-4/h6,10,16-18H,1,5H2,2-4H3 |
| Smiles | CC(=C)C(CC1=C(C(=C(C=C1O)O)C(=O)C)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all