10-Acetoxy-8-Hydroxy-9-O-Angeloylthmol
PubChem CID: 11110063
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| Compound Synonyms | 10-acetoxy-8-hydroxy-9-O-angeloylthmol, CHEBI:67433, [3-acetyloxy-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl] (Z)-2-methylbut-2-enoate, (3-acetyloxy-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl) (Z)-2-methylbut-2-enoate, CHEMBL1795997, Q27135897 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [3-acetyloxy-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QFYNDCRFXVUINR-XGICHPGQSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.574 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.584 |
| Compound Name | 10-Acetoxy-8-Hydroxy-9-O-Angeloylthmol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.03455687826087 |
| Inchi | InChI=1S/C17H22O6/c1-5-12(3)16(20)23-10-17(21,9-22-13(4)18)14-7-6-11(2)8-15(14)19/h5-8,19,21H,9-10H2,1-4H3/b12-5- |
| Smiles | C/C=C(/C)\C(=O)OCC(COC(=O)C)(C1=C(C=C(C=C1)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all