Somniferine
PubChem CID: 14106343
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| Compound Synonyms | Somniferine, 117611-63-9, (4R,4aS,7aR,12bS)-6-[(2S,4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-2-yl]-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one, CHEBI:191570, (4R,4aS,7aR,12bS)-6-[(2S,4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzouro[3,2-e]isoquinolin-2-yl]-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzouro[3,2-e]isoquinolin-7-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CC3CC4CCCC5CC6CCCC3C6(C2)C45)CC2C3CCCC24C1CC1CCCC(C3)C14 |
| Np Classifier Class | Morphinan alkaloids |
| Deep Smiles | COC=CC=C[C@][C@H]6Occ5cC[C@H]9N[C@@H]C%11)C=C[C@@]O)[C@H]Ccc[C@]6[C@H]C%10=O))Oc5cO)cc9))))))CCN8C)))))))))))))C))))ccc6OC |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Morphinans |
| Description | Alkaloid from Papaver somniferum (opium poppy) |
| Scaffold Graph Node Level | OC1C(C2CC34C5CCCC3C(CC3CCCC(O5)C34)N2)CC2C3CC4CCCC5OC1C2(CCN3)C45 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4R,4aS,7aR,12bS)-6-[(2S,4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-2-yl]-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one |
| Class | Morphinans |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H36N2O7 |
| Scaffold Graph Node Bond Level | O=C1C(C2CC34C5=CC=CC3Oc3cccc(c34)CC5N2)=CC2C3Cc4cccc5c4C2(CCN3)C1O5 |
| Inchi Key | JQGBUIZIHWUPHT-CSVNJIPGSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | somniferine, somniferine+ |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C(C)=O, CN(C)C, CO, COC1=CC=C(C)CC1, cO, cOC |
| Compound Name | Somniferine |
| Kingdom | Organic compounds |
| Exact Mass | 608.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 608.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1 |
| Smiles | CN1CC[C@]23[C@@H]4C(=O)C(=C[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)[C@@H]6C[C@]78[C@@H]9C(=CC=C7[C@H](N6C)CC1=C8C(=C(C=C1)OC)O9)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Morphinans |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788171360536; ISBN:9789327275590