3alpha-17alpha-Cinchophylline
PubChem CID: 76326662
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| Compound Synonyms | CHEMBL2262844, 3ALPHA-17ALPHA-CINCHOPHYLLINE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C(CC3CCC4CCC5C6CCCCC6CC5C4C3)CCCC21 |
| Np Classifier Class | Carboline alkaloids, Corynanthe type |
| Deep Smiles | C=C[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6[nH]cc5cOC))ccc6)))))))))))))))))[nH]cc5cccc6 |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(CC3CCN4CCC5C6CCCCC6NC5C4C3)NCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,12bS)-3-ethenyl-2-[[(1R)-5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H34N4O |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C(CC1CCN2CCc4c([nH]c5ccccc45)C2C1)NCC3 |
| Inchi Key | ZOSNISAWXLHCSM-CBJYTOFKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3α, 17α-cinchophylline |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CN(C)C, CNC, cOC, c[nH]c |
| Compound Name | 3alpha-17alpha-Cinchophylline |
| Exact Mass | 466.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.273 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 466.6 |
| 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 |
| Inchi | InChI=1S/C30H34N4O/c1-3-18-17-34-14-12-21-20-7-4-5-8-23(20)32-30(21)26(34)16-19(18)15-25-29-22(11-13-31-25)28-24(33-29)9-6-10-27(28)35-2/h3-10,18-19,25-26,31-33H,1,11-17H2,2H3/t18-,19-,25+,26-/m0/s1 |
| Smiles | COC1=CC=CC2=C1C3=C(N2)[C@H](NCC3)C[C@H]4C[C@H]5C6=C(CCN5C[C@@H]4C=C)C7=CC=CC=C7N6 |
| 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:Reference:ISBN:9788172361792