Voaluteine
PubChem CID: 633439
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| Compound Synonyms | Voaluteine, Rupicoline, Voaluleine, Voluteine, Voacangine pseudoindoxyl, ZZJBUKQZGMCYEE-UHFFFAOYSA-N, Spiro[2H-indole-2,4'-[4H-1,6]methanoquinoline]-4'a(5'H)-carboxylic acid, 8'-ethyl-1,2',3,3',6',7',8',8'a-octahydro-5-methoxy-3-oxo-, methyl ester, Spiro[2H-indole-2,4'-[4H-1,6]methanoquinoline]-4'a(5'H)-carboxylic acid, 8'-ethyl-1,2',3,3',6',7',8',8'a-octahydro-5-methoxy-3-oxo-, methyl ester, [1'R-(1'.alpha.,4'.alpha.,4'a.beta.,6'.alpha.,8'.alpha.,8'a.beta.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC12CCC1CC3CCC1C2C3 |
| Np Classifier Class | Iboga type |
| Deep Smiles | CCCCCCNC6CC6)C=O)OC)))CCC6))NccC5=O))cccc6))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | OC1C2CCCCC2NC12CCN1CC3CCC1C2C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 9'-ethyl-5-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28N2O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2NC12CCN1CC3CCC1C2C3 |
| Inchi Key | ZZJBUKQZGMCYEE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | pseudoindoxyl voacangine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(C)=O, cC(C)=O, cNC, cOC |
| Compound Name | Voaluteine |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.5 |
| 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 |
| Inchi | InChI=1S/C22H28N2O4/c1-4-14-9-13-11-21(20(26)28-3)18(14)24(12-13)8-7-22(21)19(25)16-10-15(27-2)5-6-17(16)23-22/h5-6,10,13-14,18,23H,4,7-9,11-12H2,1-3H3 |
| Smiles | CCC1CC2CC3(C1N(C2)CCC34C(=O)C5=C(N4)C=CC(=C5)OC)C(=O)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 Tabernaemontana Alternifolia (Plant) Rel Props:Reference:ISBN:9788185042084