Elaeocarpenine
PubChem CID: 16747727
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| Compound Synonyms | elaeocarpenine, [(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone, ((8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl)-(2-hydroxy-6-methylphenyl)methanone, CHEMBL608815, 942293-11-0 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P41143, P35372, P34975 |
| Iupac Name | [(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone |
| Prediction Hob | 1.0 |
| Target Id | NPT271, NPT145 |
| Xlogp | 3.1 |
| Molecular Formula | C16H19NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KNSLYJICIDVPEX-CYBMUJFWSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.391 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.263 |
| Compound Name | Elaeocarpenine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 257.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 257.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 257.329 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4901488105263154 |
| Inchi | InChI=1S/C16H19NO2/c1-11-5-2-8-14(18)15(11)16(19)12-6-3-9-17-10-4-7-13(12)17/h2,5-6,8,13,18H,3-4,7,9-10H2,1H3/t13-/m1/s1 |
| Smiles | CC1=C(C(=CC=C1)O)C(=O)C2=CCCN3[C@@H]2CCC3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elaeocarpus Fuscoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all