Dehydrotylophorine
PubChem CID: 11583623
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| Compound Synonyms | dehydrotylophorine, SCHEMBL13222742, 2,3,6,7-tetramethoxy-12,13-dihydro-11H-phenanthro[9,10-f]indolizin-10-ium |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COcccccc6OC))))cccOC))ccc6cc%10ccCCC[n+]5c9)))))))))))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,6,7-tetramethoxy-12,13-dihydro-11H-phenanthro[9,10-f]indolizin-10-ium |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H24NO4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c1ccccc1c1c[n+]3c(cc21)CCC3 |
| Inchi Key | LJKFGEXLZSHJSE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | dehydrotylophorine, phenanthroindolizidine |
| Esol Class | Moderately soluble |
| Functional Groups | cOC, c[n+](c)C |
| Compound Name | Dehydrotylophorine |
| Exact Mass | 390.171 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 390.171 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.5 |
| 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/C24H24NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h8-13H,5-7H2,1-4H3/q+1 |
| Smiles | COC1=C(C=C2C(=C1)C3=CC(=C(C=C3C4=C2C=C5CCC[N+]5=C4)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Hispida (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/25468714 - 2. Outgoing r'ship
FOUND_INto/from Tylophora Indica (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084