Cinchonine
PubChem CID: 90454
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| Compound Synonyms | cinchonine, 118-10-5, (+)-Cinchonine, D-Cinchonine, Cinchonan-9-ol, (9S)-, (9S)-Cinchonan-9-ol, (8R,9S)-Cinchonine, (+)-Cinconine, cinchonin, (1S)-Quinolin-4-yl((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol, TCMDC-123933, UNII-V43X79NZCD, NSC-6176, V43X79NZCD, (+)-cinchonin, MFCD00064372, DTXSID6045082, CHEBI:27509, CINCHONINE [MI], NSC 6176, EINECS 204-234-6, GNF-Pf-3189, CINCHONINE [WHO-DD], AI3-09058, (S)-Quinolin-4-yl((1S,2R,4S,5S)-5-vinylquinuclidin-2-yl)methanol, DTXCID801474963, 2-Quinuclidinemethanol, alpha-(5-vinyl-2-quinolyl)-, alpha-(5-Vinyl-2-quinuclidinyl)-4-quinolinemethanol, (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol, 2-Quinuclidinemethanol, .alpha.-(5-vinyl-2-quinolyl)-, (S)-Quinolin-4-yl-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol, NSC6176, .alpha.-Quinidine, (S)-quinolin-4-yl((1S,2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol, (S)-quinolin-4-yl-(5-vinyl-1-aza-bicyclo(2.2.2)oct-2-yl)-methanol, (S)-((2R,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-quinolin-4-ylmethanol, (9S)-Cinchonan-9-ol, Cinchonine (8CI), (+)-Cinchonine, (8R,9S)-Cinchonine, NSC 6176, d-Cinchonine, CAS-118-10-5, CINCHORINE, Cinchonine (Standard), 2-Quinuclidinemethanol, alpha-4-quinolyl, 5-vinyl-, Prestwick3_000608, 2-Quinuclidinemethanol, .alpha.-4-quinolyl, 5-vinyl-, (+)-Cinchonine, 85%, (+)-Cinchonine, >99%, BSPBio_000516, (1R)((5R)-5-vinylquinuclidin-2-yl)-4-quinolylmethan-1-ol, MLS002153907, SCHEMBL158394, BPBio1_000568, CHEMBL588619, MEGxp0_001905, ACon0_001352, ACon1_000336, GTPL13363, HY-Y0152R, HMS2096J18, HMS2235N18, HY-Y0152, Tox21_110009, (+)-Cinchonine, analytical standard, BDBM50370411, AKOS015895982, FC11047, NCGC00013067-01, NCGC00169174-01, NCGC00169174-02, NCGC00262542-03, NCGC00262542-10, DS-15267, NCI60_005298, SMR001233256, Cinchonine, crystallized, >=98.0% (NT), AB00374715, CS-0008420, O10016, WLN: T66 BNJ EYQ-DT66 A B CNTJ A1U1, AL-466/21162039, AM-331/20711019, Q2972710, BRD-K90268819-001-03-4, (S)-4-quinolyl-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol, (S)-quinolin-4-yl((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol, 204-234-6, 4-Quinolyl(5-vinyl-1-azabicyclo[2.2.2]oct-2-yl)methanol, (5-Ethenyl-1-azabicyclo[2.2.2]oct-2-yl)(quinolin-4-yl)methanol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CC2CCC1CC2 |
| Deep Smiles | C=C[C@H]CNCC[C@H]6C[C@@H]6[C@H]cccncc6cccc6))))))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Cinchona alkaloids |
| Scaffold Graph Node Level | C1CCC2C(CC3CC4CCN3CC4)CCNC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P10635, Q72547, Q16236, O75496, O42275, P81908, n.a., Q9NUW8, Q9NPD5, Q9Y6L6, P11166, O97467, O61059 |
| Iupac Name | (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT110 |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KMPWYEUPVWOPIM-QAMTZSDWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4210526315789473 |
| Logs | -2.2 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.916 |
| Synonyms | cinchonin, cinchonine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C, CO, cnc |
| Compound Name | Cinchonine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.492031236363637 |
| Inchi | InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1 |
| Smiles | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cinchona Hybrida (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Cinchona Officinalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Cinchona Pubescens (Plant) Rel Props:Reference:ISBN:9788172361266 - 5. Outgoing r'ship
FOUND_INto/from Neonauclea Purpurea (Plant) Rel Props:Reference:ISBN:9788172361792 - 6. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279