(1S,10R,12S,15S,16R,17S)-15-ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene
PubChem CID: 131954646
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| Compound Synonyms | Koumine, 1358-76-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 24.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCC4C5CCC(C4C3)C21C5 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C=C[C@]CNC)[C@@H][C@@H][C@H]6C[C@@H]C=Ncc[C@@]%135C%11))cccc6))))))))OC6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CC4C(CO3)C3CC21C4CN3 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,10R,12S,15S,16R,17S)-15-ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)N=C1C3CC4C(CO3)C3CC12C4CN3 |
| Inchi Key | VTLYEMHGPMGUOT-KPVUZNDZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (+) koumine, (+)-koumine, (+)koumine, koumine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C, COC, cN=C(C)C |
| Compound Name | (1S,10R,12S,15S,16R,17S)-15-ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene |
| Exact Mass | 306.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 306.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17-,19-,20+/m0/s1 |
| Smiles | CN1C[C@]2([C@@H]3C[C@H]4C5=NC6=CC=CC=C6[C@]52C[C@H]1[C@H]3CO4)C=C |
| 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 Gelsemium Elegans (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042053; ISBN:9788185042114; ISBN:9788185042138; ISBN:9788185042145