Kumujantine
PubChem CID: 5489428
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| Compound Synonyms | Kumujantine, 116064-73-4, 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-1,2,3,4-tetrahydroindolo[2,3-a]quinolizine, Indolo(2,3-a)quinolizine, 4-(4,8-dimethoxy-9H-pyrido(3,4-b)indol-1-yl)-1,2,3,4-tetrahydro-7,11-dimethoxy-, DTXSID00921903 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C2CCCC1C1CCCC2C3CC4CCCCC4C3CCC21 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COccnCCCCc6c-c%10cccccc6n9))OC)))))))))))))cncccc6[nH]cc5cccc6OC)))))))))))OC |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCNC1C1CCCC2C3NC4CCCCC4C3CCN21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-1,2,3,4-tetrahydroindolo[2,3-a]quinolizine |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H28N4O4 |
| Scaffold Graph Node Bond Level | c1ccc2c3ccn4c(c-3nc2c1)CCCC4c1nccc2c1[nH]c1ccccc12 |
| Inchi Key | MISIMKUOEHFILY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | kumujantine |
| Esol Class | Poorly soluble |
| Functional Groups | cOC, c[nH]c, cn(c)C, cnc |
| Compound Name | Kumujantine |
| Exact Mass | 508.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.211 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 508.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H28N4O4/c1-35-20-12-6-9-17-25-23(38-4)15-34-18(28(25)32-26(17)20)10-7-11-19(34)29-30-24(22(37-3)14-31-29)16-8-5-13-21(36-2)27(16)33-30/h5-6,8-9,12-15,19,33H,7,10-11H2,1-4H3 |
| Smiles | COC1=CC=CC2=C1NC3=C2C(=CN=C3C4CCCC5=C6C(=C7C=CC=C(C7=N6)OC)C(=CN45)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| 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