gamma-Isomorphine
PubChem CID: 5486608
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| Compound Synonyms | gamma-Isomorphine, Pseudomorphine (C17 alkaloid), UNII-QSF4R6CR12, EINECS 207-378-8, QSF4R6CR12, 466-93-3, .GAMMA.-ISOMORPHINE, Morphinan-3,8-diol, 6,7-didehydro-4,5-epoxy-17-methyl-, (5-alpha,8-beta)-, MORPHINAN-3,8-DIOL, 6,7-DIDEHYDRO-4,5-EPOXY-17-METHYL-, (5.ALPHA.,8.BETA.)-, MORPHINAN-3,8.BETA.-DIOL, 6,7-DIDEHYDRO-4,5.ALPHA.-EPOXY-17-METHYL-, DTXSID50963616, NS00123769, Q27287475, 17-Methyl-6,7-didehydro-4,5-epoxymorphinan-3,8-diol, MORPHINAN-3,8BETA-DIOL, 6,7-DIDEHYDRO-4,5ALPHA-EPOXY-17-METHYL-, MORPHINAN-3,8-DIOL, 6,7-DIDEHYDRO-4,5-EPOXY-17-METHYL-, (5ALPHA,8BETA)-, 207-378-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 |
| Np Classifier Class | Isoquinoline alkaloids, Morphinan alkaloids |
| Deep Smiles | O[C@H]C=C[C@H][C@@][C@@H]6[C@@H]Ccc6cO9)ccc6))O))))))NC)CC6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Morphinans |
| Scaffold Graph Node Level | C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,4aR,5S,7aS,12bS)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5,9-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H19NO3 |
| Scaffold Graph Node Bond Level | C1=CC2Oc3cccc4c3C23CCNC(C4)C3C1 |
| Inchi Key | NJMOXXXFTFWKLU-ZKRLBSCHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | pseudomorphine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CO, cO, cOC |
| Compound Name | gamma-Isomorphine |
| Exact Mass | 285.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 285.34 |
| 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/C17H19NO3/c1-18-7-6-17-13-5-4-11(19)15(17)10(18)8-9-2-3-12(20)16(21-13)14(9)17/h2-5,10-11,13,15,19-20H,6-8H2,1H3/t10-,11+,13+,15-,17-/m1/s1 |
| Smiles | CN1CC[C@]23[C@@H]4C=C[C@@H]([C@H]2[C@H]1CC5=C3C(=C(C=C5)O)O4)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 Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788172363130