Odorine
PubChem CID: 23242585
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| Compound Synonyms | Odorine, 72755-20-5, MLS002472967, CHEMBL521297, DTXSID001127316, HMS2198I12, HY-N3155, AKOS040762138, FS-8995, NCGC00247460-01, DA-56391, SMR001397074, CS-0023383, (S)-N-[(R)-1-cinnamoylpyrrolidin-2-yl]-2-methylbutanamide, (2S)-2-Methyl-N-[(2R)-1-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-2-pyrrolidinyl]butanamide, (2S)-2-methyl-N-[(2R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide |
|---|---|
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a., P04637, Q9UIF8, P83916, Q9UNA4, O94782 |
| Iupac Name | (2S)-2-methyl-N-[(2R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C18H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KZAOEMMZRGEBST-IXVOVUJJSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.053 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.36 |
| Compound Name | Odorine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.184 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.713310581818182 |
| Inchi | InChI=1S/C18H24N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,16H,3,7,10,13H2,1-2H3,(H,19,22)/b12-11+/t14-,16+/m0/s1 |
| Smiles | CC[C@H](C)C(=O)N[C@H]1CCCN1C(=O)/C=C/C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aglaia Roxburghiana (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dioscorea Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all