3-Epiquinamine
PubChem CID: 76319464
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| Compound Synonyms | Conquinamine, Epiquinamine, 3-EPIQUINAMINE, Conquinamine [MI], Alkaloid E from cinchona ledgeriana, UNII-38T72MD4BR, 38T72MD4BR, 464-86-8, (3aR,8aS)-8a-((1S,2R,4S,5R)-5-Ethenyl-1-azabicyclo(2.2.2)oct-2-yl)-2,3,8,8a-tetrahydro-3ah-furo(2,3-b)indol-3a-ol, 3Ah-furo(2,3-b)indol-3a-ol, 8a-((1S,2R,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)oct-2-yl)-2,3,8,8a-tetrahydro-, (3aR,8aS)-, CHEMBL2262629, HY-N3620, AKOS040763123, CS-0023950, Q27256816 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1(C3CC4CCC3CC4)CCCC21 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C=C[C@H]CNCC[C@H]6C[C@@H]6[C@]OCC[C@@]5O)ccN8)cccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1(C3CC4CCN3CC4)OCCC21 |
| Classyfire Subclass | Indolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,8bR)-3a-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC1(C3CC4CCN3CC4)OCCC21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ALNKTVLUDWIWIH-JCTKKGROSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.945 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.006 |
| Synonyms | conquinamine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C, CO, cN[C@](C)(C)OC |
| Compound Name | 3-Epiquinamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1862040782608694 |
| Inchi | InChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2/t13-,14-,17+,18+,19-/m0/s1 |
| Smiles | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@]34[C@@](CCO3)(C5=CC=CC=C5N4)O |
| Nring | 6.0 |
| 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 Acacia Pubescens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aeollanthus Pubescens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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FOUND_INto/from Betula Pubescens (Plant) Rel Props:Reference: - 5. Outgoing r'ship
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FOUND_INto/from Centrosema Pubescens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cinchona Cuprea (Plant) Rel Props:Reference: - 9. Outgoing r'ship
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