Dehydronantenine
PubChem CID: 151328
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| Compound Synonyms | Dehydronantenine, CCRIS 3822, 55898-15-2, DTXSID00204485, 18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo(10.7.1.02,10.04,8.016,20)icosa-1,3,8,10,12(20),16,18-heptaene, 18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene, DTXCID00126976 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCCC5CCCC(C3CC2C1)C54 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COccOC))cccc6cccOCOc5cc9cc%13NCC%17))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CC2CCNC3CC4CC5OCOC5CC4C(C1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO4 |
| Scaffold Graph Node Bond Level | c1cc2c3c(cc4cc5c(cc4c3c1)OCO5)NCC2 |
| Inchi Key | WJGFWJOXVNVISL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | dehydronantenine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cN(C)C, cOC |
| Compound Name | Dehydronantenine |
| Exact Mass | 337.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 337.4 |
| 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/C20H19NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h6-9H,4-5,10H2,1-3H3 |
| Smiles | CN1CCC2=CC(=C(C3=C4C=C5C(=CC4=CC1=C23)OCO5)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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FOUND_INto/from Nandina Domestica (Plant) Rel Props:Reference:ISBN:9788185042084