Acronyculatin A
PubChem CID: 11780847
Connections displayed (default: 10).
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| Compound Synonyms | ACRONYCULATIN A, CHEMBL511511, 3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)benzaldehyde, 578716-67-3 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14679 |
| Iupac Name | 3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)benzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KWPIOSOVDGRDPO-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.735 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.565 |
| Compound Name | Acronyculatin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5742847999999996 |
| Inchi | InChI=1S/C15H18O5/c1-8(2)5-6-10-13(18)11(7-16)14(19)12(9(3)17)15(10)20-4/h5,7,18-19H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C(C(=C(C(=C1OC)C(=O)C)O)C=O)O)C |
| 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