(4S,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID: 197011
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 |
| Np Classifier Class | Isoquinoline alkaloids, Morphinan alkaloids |
| Deep Smiles | CO[C@H]C=C[C@@H][C@][C@H]6Occ5cC[C@@H]9NCC%11))C))))ccc6OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Morphinans |
| Scaffold Graph Node Level | C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4S,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO3 |
| Scaffold Graph Node Bond Level | C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5 |
| Inchi Key | HGPQAWTZLJXCTC-QBQAKCNGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 6-methyl-codeine, 6-methylcodeine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, COC, cOC |
| Compound Name | (4S,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline |
| Exact Mass | 313.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 313.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,12-13,15,18H,8-10H2,1-3H3/t12-,13-,15-,18-,19-/m0/s1 |
| Smiles | CN1CC[C@]23[C@@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)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 Papaver Somniferum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279