Kumujancine
PubChem CID: 5317378
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| Compound Synonyms | Kumujancine, 92631-69-1, 4-methoxy-9H-pyrido[3,4-b]indole-1-carbaldehyde, DTXSID80239078, 9H-Pyrido(3,4-b)indole-1-carboxaldehyde, 4-methoxy-, DTXCID00161569, 1-Formyl-4-methoxy-beta-carboline, DB-349475, 4-Methoxy-9h-pyrido[3,4-b]indole-1-carboxaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | O=Ccncccc6[nH]cc5cccc6)))))))))OC |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-9H-pyrido[3,4-b]indole-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Inchi Key | NHVDRRXZBKLFSV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | kumujancine, kumujansine |
| Esol Class | Soluble |
| Functional Groups | cC=O, cOC, c[nH]c, cnc |
| Compound Name | Kumujancine |
| Exact Mass | 226.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.074 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H10N2O2/c1-17-11-6-14-10(7-16)13-12(11)8-4-2-3-5-9(8)15-13/h2-7,15H,1H3 |
| Smiles | COC1=CN=C(C2=C1C3=CC=CC=C3N2)C=O |
| 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 Picrasma Quassioides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/3176979