Isoelaeocarpicine
PubChem CID: 44423024
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| Compound Synonyms | isoelaeocarpicine, ((7S,8R,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl)-(2-hydroxy-6-methylphenyl)methanone, [(7S,8R,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone, CHEMBL608811, 21104-52-9 |
|---|---|
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P41143 |
| Iupac Name | [(7S,8R,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone |
| Prediction Hob | 1.0 |
| Target Id | NPT271 |
| Xlogp | 2.2 |
| Molecular Formula | C16H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KNWPAVJLJQWJMR-OSAQELSMSA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.087 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.518 |
| Compound Name | Isoelaeocarpicine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 275.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 275.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0483576 |
| Inchi | InChI=1S/C16H21NO3/c1-10-4-2-6-12(18)14(10)16(20)15-11-5-3-8-17(11)9-7-13(15)19/h2,4,6,11,13,15,18-19H,3,5,7-9H2,1H3/t11-,13+,15-/m1/s1 |
| Smiles | CC1=C(C(=CC=C1)O)C(=O)[C@@H]2[C@H]3CCCN3CC[C@@H]2O |
| 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