(1'R,2'S)-Candenatenin D
PubChem CID: 44254878
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| Compound Synonyms | (1'R,2'S)-Candenatenin D, CHEMBL1080237 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4R)-4-hydroxy-3-methoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C16H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFMVODFIRJNHQI-TWZSPHTKSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.426 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.278 |
| Compound Name | (1'R,2'S)-Candenatenin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 260.329 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5325488105263156 |
| Inchi | InChI=1S/C16H20O3/c1-19-15-12-14(17)9-11-16(15,18)10-5-8-13-6-3-2-4-7-13/h2-8,15,18H,9-12H2,1H3/b8-5+/t15-,16-/m0/s1 |
| Smiles | CO[C@H]1CC(=O)CC[C@]1(C/C=C/C2=CC=CC=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