Tropine
PubChem CID: 449293
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| Compound Synonyms | Pseudotropine, Tropine, 135-97-7, Pseudotropanol, 120-29-6, psi-Tropine, 3-Pseudotropanol, 3beta-Tropanol, 3-exo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol, Tropanol, 3-beta-Tropanol, (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol, exo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol, 1alphaH,5alphaH-Tropan-3beta-ol, tropan-3beta-ol, 3-alpha-Tropanol, 8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, (3-endo)-, (3-exo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol, Tropine, 98%, endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol, MFCD00005551, (1R,3s,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol, 3alpha-Tropanol, 7YXR19M72Y, 8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, (3-exo)-, L9Q7Z9D09L, DTXSID2049399, CHEBI:15742, 1alphaH,5alphaH-Tropan-3alpha-ol, NSC 43871, (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol, 1-alpha-H,5-alpha-H-Tropan-3-beta-ol, CAS-120-29-6, exo-8-Methyl-8-azabicyclo(3.2.1)octan-3-ol, 5-21-01-00219 (Beilstein Handbook Reference), (3-endo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol, 8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, (3-endo)-, 3.beta.-Tropanol, Pseudotropine, 3ss-Tropanol, psi-Tropine, 8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, exo-, ENDO-8-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-OL, UNII-L9Q7Z9D09L, beta-Tropine, 8-AZABICYCLO(3.2.1)OCTAN-3-OL, 8-METHYL-, (3-EXO)-, 2,3-Dihydro-3alpha-hydroxytropidine, NSC 43870, NSC-43870, NSC-43871, Rel-Tropine, tropan-3alpha-ol, tropane-3beta-ol, Tropan-3a-ol, 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, Tropisetron Hydrochloride Imp. A (EP), Tropisetron Imp. A (EP), (1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-ol, Tropine, Tropisetron Hydrochloride Impurity A, Tropisetron Impurity A, EINECS 205-226-5, Tropine (Standard), MFCD00078060, tropan-3.beta.-ol, tropan-3.alpha.-ol, BRN 0080189, .ALPHA.-TROPINE, .PSI.-TROPINE, TROPINE [MI], PSEUDOTROPINE [MI], UNII-7YXR19M72Y, SCHEMBL64824, rel-(1R,3s,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol, SCHEMBL100196, SCHEMBL745726, TROPINE [EP IMPURITY], (5S,1R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol, CHEMBL1235490, CHEMBL1356617, DTXCID9029358, CHEBI:15884, HY-N7061R, CYHOMWAPJJPNMW-JIGDXULJSA-N, Tropine, >=97.0% (NT), DTXSID501026533, HMS3886K07, (1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-ol (Tropine), STR03114, EINECS 204-384-2, Tox21_202725, s4969, AKOS005137976, AKOS006273567, AKOS024282706, CCG-266157, DB04026, FT55184, PS-4234, Tropine 100 microg/mL in Acetonitrile, BRN 0080188, NCGC00016370-01, NCGC00260273-01, AS-15140, DS-17896, 8-Methyl-8-azabicyclo[3.2.1]-3-octanol, AI3-52686, C1505, CS-0078616, NS00015118, NS00073198, Pseudotropine 100 microg/mL in Acetonitrile, T0534, A11753, F10571, EN300-6474754, EN300-7054544, AA-516/25000138, A-804485, Q2467410, Q3409892, Tropine, European Pharmacopoeia (EP) Reference Standard, Z1741970166, TROPISETRON HYDROCHLORIDE IMPURITY A [EP IMPURITY], Pseudotropanol, (1R,3S,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | OCC[C@@H]CC[C@H]C7)N5C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P02545, P11712, n.a. |
| Iupac Name | (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT483, NPT212 |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NO |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYHOMWAPJJPNMW-DHBOJHSNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | 0.005 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.181 |
| Synonyms | pseudotropine, psi-tropine, tropanol, tropine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | Tropine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 141.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 141.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 141.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.1880267999999998 |
| Inchi | InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8? |
| Smiles | CN1[C@@H]2CC[C@H]1CC(C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Anisodus Luridus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anisodus Tanguticus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brugmansia Arborea (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Brugmansia Sanguinea (Plant) Rel Props:Reference:ISBN:9788172360481 - 6. Outgoing r'ship
FOUND_INto/from Brugmansia Suaveolens (Plant) Rel Props:Reference:ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Bruguiera Cylindrica (Plant) Rel Props:Reference:ISBN:9788172360481 - 8. Outgoing r'ship
FOUND_INto/from Bruguiera Sexangula (Plant) Rel Props:Reference:ISBN:9788172360481 - 9. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Cyphomandra Betacea (Plant) Rel Props:Reference:ISBN:9788185042084 - 11. Outgoing r'ship
FOUND_INto/from Datura Innoxia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17268993 - 12. Outgoing r'ship
FOUND_INto/from Datura Inoxia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Duboisia Myoporoides (Plant) Rel Props:Reference:ISBN:9788172360481 - 16. Outgoing r'ship
FOUND_INto/from Fagopyrum Tataricum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Hyoscyamus Albus (Plant) Rel Props:Reference:ISBN:9788185042145 - 18. Outgoing r'ship
FOUND_INto/from Hyoscyamus Muticus (Plant) Rel Props:Reference:ISBN:9788172362300 - 19. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Hyoscyamus Pusillus (Plant) Rel Props:Reference:ISBN:9788172362300 - 21. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Paeonia Emodi (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Reference:ISBN:9788172361150 - 24. Outgoing r'ship
FOUND_INto/from Rhamnus Davurica (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11855731 - 26. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Reference:ISBN:9788172361150