(1'R)-candenatenin C
PubChem CID: 44254877
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (1'R)-Candenatenin C, (4R)-4-hydroxy-4-((E)-3-(2-methoxyphenyl)prop-2-enyl)cyclohex-2-en-1-one, (4R)-4-hydroxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]cyclohex-2-en-1-one, CHEMBL1078119 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4-hydroxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WJIWNOUBPSGZMZ-MQDFFIGUSA-N |
| Fcsp3 | 0.3125 |
| Logs | -4.005 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.014 |
| Compound Name | (1'R)-candenatenin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 258.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 258.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7846496105263157 |
| Inchi | InChI=1S/C16H18O3/c1-19-15-7-3-2-5-13(15)6-4-10-16(18)11-8-14(17)9-12-16/h2-8,11,18H,9-10,12H2,1H3/b6-4+/t16-/m1/s1 |
| Smiles | COC1=CC=CC=C1/C=C/C[C@@]2(CCC(=O)C=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all