(1R,9R)-5-hydroxy-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one
PubChem CID: 101316818
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CCCC(CC4CCCCC42)C3C1 |
| Np Classifier Class | Isoquinoline alkaloids, Morphinan alkaloids |
| Deep Smiles | COC=C[C@@]CCN[C@@H]C6=CC%10=O))))Ccc8ccOC))cc6)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CCC23CCNC(CC4CCCCC42)C3C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,9R)-5-hydroxy-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19NO4 |
| Scaffold Graph Node Bond Level | O=C1C=CC23CCNC(Cc4ccccc42)C3=C1 |
| Inchi Key | UAILJXHNUWQNKQ-FZKQIMNGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | norpallidine |
| Esol Class | Soluble |
| Functional Groups | CNC, COC1=CCC(C)=CC1=O, cO, cOC |
| Compound Name | (1R,9R)-5-hydroxy-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one |
| Exact Mass | 313.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 313.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H19NO4/c1-22-16-8-11-10(6-14(16)20)5-13-12-7-15(21)17(23-2)9-18(11,12)3-4-19-13/h6-9,13,19-20H,3-5H2,1-2H3/t13-,18-/m1/s1 |
| Smiles | COC1=C(C=C2C[C@@H]3C4=CC(=O)C(=C[C@@]4(C2=C1)CCN3)OC)O |
| 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 Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084