Apocynol A
PubChem CID: 11053300
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| Compound Synonyms | Apocynol A, 358721-33-2, (4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one, (4R)-4-((E,3R)-3-hydroxybut-1-enyl)-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one, CHEMBL2407705, HY-N2885, NSC805018, AKOS040760079, FS-9311, NSC-805018, CS-0023467 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C13H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NSPUEQDFCJBNBF-DMKSKQPMSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -1.662 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.269 |
| Compound Name | Apocynol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.27206 |
| Inchi | InChI=1S/C13H20O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-6,9,12,14-15H,7-8H2,1-3H3/b5-4+/t9-,12+/m1/s1 |
| Smiles | C[C@H](/C=C/[C@H]1C(=CC(=O)CC1(C)C)CO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all