(1'R)-candenatenin B
PubChem CID: 44254876
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| Compound Synonyms | (1'R)-Candenatenin B, (4R)-4-hydroxy-4-((E)-3-phenylprop-2-enyl)cyclohex-2-en-1-one, (4R)-4-hydroxy-4-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-one, CHEMBL1078028 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4-hydroxy-4-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MNSSTBQBMIUDKC-NFBGWVBBSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.502 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.848 |
| Compound Name | (1'R)-candenatenin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 228.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.710880670588235 |
| Inchi | InChI=1S/C15H16O2/c16-14-8-11-15(17,12-9-14)10-4-7-13-5-2-1-3-6-13/h1-8,11,17H,9-10,12H2/b7-4+/t15-/m1/s1 |
| Smiles | C1C[C@](C=CC1=O)(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