Ochrolifuanine A
PubChem CID: 215338
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| Compound Synonyms | Ochrolifuanine A, Ochrolifuanine, Ochrolifuanin A, 35527-46-9, (2S,3R,12bS)-3-ethyl-2-[[(1R)-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, 17-Norcorynan, 16-(2,3,4,9-tetrahydro-1H-pyrido(4,3-b)indol-1-yl)-, (16R)-, CHEBI:7720, CHEMBL5171542, DTXSID60189027, C09229, Q27107569, 16-[(1R)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-17-norcorynan |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.9 |
| 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 | CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6[nH]cc5cccc6)))))))))))))))))[nH]cc5cccc6 |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(CC3CCN4CCC5C6CCCCC6NC5C4C3)NCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,12bS)-3-ethyl-2-[[(1R)-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 | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H34N4 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C(CC1CCN2CCc4c([nH]c5ccccc45)C2C1)NCC3 |
| Inchi Key | BYHWAEAVIGYEBJ-QJTMEEEXSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | ochrolifuanine, ochrolifuanine a |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CNC, c[nH]c |
| Compound Name | Ochrolifuanine A |
| Exact Mass | 438.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.278 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.6 |
| 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/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26+,27-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37 |
| 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 Dyera Costulata (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Ochrosia Borbonica (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Strychnos Potatorum (Plant) Rel Props:Reference:ISBN:9788185042145