(1R,9R,10R)-5-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraen-12-one
PubChem CID: 24943418
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CCCC(CC4CCCCC42)C3C1 |
| Np Classifier Class | Morphinan alkaloids |
| Deep Smiles | COC=C[C@@]CCN[C@@H][C@@H]6CC%10=O))))Ccc8ccOC))cc6)O))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Morphinans |
| Scaffold Graph Node Level | OC1CCC23CCNC(CC4CCCCC42)C3C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,9R,10R)-5-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraen-12-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO4 |
| Scaffold Graph Node Bond Level | O=C1C=CC23CCNC(Cc4ccccc42)C3C1 |
| Inchi Key | IXNZNQMODAROFN-IQUTYRLHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | pallidinine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(=CC)C(C)=O, cO, cOC |
| Compound Name | (1R,9R,10R)-5-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,13-tetraen-12-one |
| Exact Mass | 329.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 329.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H23NO4/c1-20-5-4-19-10-18(24-3)16(22)8-13(19)14(20)6-11-7-15(21)17(23-2)9-12(11)19/h7,9-10,13-14,21H,4-6,8H2,1-3H3/t13-,14+,19+/m0/s1 |
| Smiles | CN1CC[C@]23C=C(C(=O)C[C@H]2[C@H]1CC4=CC(=C(C=C34)OC)O)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 Telosma Pallida (Plant) Rel Props:Reference:ISBN:9788185042138