(2S,12bS)-3-ethenyl-9-methoxy-2-[[(1S)-6-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
PubChem CID: 101286274
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C(CC3CCC4CCC5C6CCCCC6CC5C4C3)CCCC21 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COcccccc6)cCCN[C@H]c6[nH]9))C[C@H]C[C@@H]NCC6C=C))))CCcc6[nH]cc5cccc6))OC |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(CC3CCN4CCC5C6CCCCC6NC5C4C3)NCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,12bS)-3-ethenyl-9-methoxy-2-[[(1S)-6-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 | C31H36N4O2 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C(CC1CCN2CCc4c([nH]c5ccccc45)C2C1)NCC3 |
| Inchi Key | MKRBLBZRPCFROB-FAMOZPOCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | isocinchophyllamine |
| Esol Class | Poorly soluble |
| Functional Groups | C=CC, CN(C)C, CNC, cOC, c[nH]c |
| Compound Name | (2S,12bS)-3-ethenyl-9-methoxy-2-[[(1S)-6-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 |
| Exact Mass | 496.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.284 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 496.6 |
| 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/C31H36N4O2/c1-4-18-17-35-12-10-23-25-16-21(37-3)6-8-27(25)34-31(23)29(35)14-19(18)13-28-30-22(9-11-32-28)24-15-20(36-2)5-7-26(24)33-30/h4-8,15-16,18-19,28-29,32-34H,1,9-14,17H2,2-3H3/t18?,19-,28-,29-/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)NC3=C2CCN[C@H]3C[C@H]4C[C@H]5C6=C(CCN5CC4C=C)C7=C(N6)C=CC(=C7)OC |
| 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; ISBN:9788185042053