Oncinotine
PubChem CID: 192984
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| Compound Synonyms | Oncinotine, 21008-79-7, (17R)-5-(4-aminobutyl)-1,5-diazabicyclo[15.4.0]henicosan-6-one, Pyrido(1,2-e)(1,5)diazacycloheptadecin-5(6H)-one, 4-(4-aminobutyl)octadecahydro-, (R)-, Pyrido[1,2-e][1,5]diazacycloheptadecin-5(6H)-one, 4-(4-aminobutyl)octadecahydro-, (R)-, (17R)-5-(4-aminobutyl)-1,5-diazabicyclo(15.4.0)henicosan-6-one, DTXSID20943309, 4-(4-Aminobutyl)octadecahydropyrido[1,2-E][1,5]diazacycloheptadecin-5(6H)-one, 4-(4-Aminobutyl)octadecahydropyrido[1,2-E][1,5]diazacycloheptadecin-5(6H)-one # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCCC2CCCCC2CCCC1 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | NCCCCNCCCNCCCC[C@H]6CCCCCCCCCCC%21=O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CCCCCCCCCCC2CCCCN2CCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (17R)-5-(4-aminobutyl)-1,5-diazabicyclo[15.4.0]henicosan-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H45N3O |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCC2CCCCN2CCCN1 |
| Inchi Key | BMGOFEXYTOOWHE-JOCHJYFZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | oncinotine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CN, CN(C)C |
| Compound Name | Oncinotine |
| Exact Mass | 379.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.356 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 379.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H45N3O/c24-17-10-12-19-26-21-13-20-25-18-11-9-15-22(25)14-7-5-3-1-2-4-6-8-16-23(26)27/h22H,1-21,24H2/t22-/m1/s1 |
| Smiles | C1CCCCCC(=O)N(CCCN2CCCC[C@H]2CCCC1)CCCCN |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Indicum (Plant) Rel Props:Reference:ISBN:9780387706375