(4S,7aR,12bS,13S)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-13-ol
PubChem CID: 100999616
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 |
| Np Classifier Class | Isoquinoline alkaloids, Morphinan alkaloids |
| Deep Smiles | COC=CC=C[C@][C@H]6Occ5c[C@@H][C@H]9NCC%11))C)))O))ccc6OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Morphinans |
| Scaffold Graph Node Level | C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,7aR,12bS,13S)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-13-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO4 |
| Scaffold Graph Node Bond Level | C1=CC2Oc3cccc4c3C23CCNC(C4)C3=C1 |
| Inchi Key | VECPGQUFCGCGNG-CAMMJAKZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 16-hydroxythebaine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC1=CC=C(C)CC1, cOC |
| Compound Name | (4S,7aR,12bS,13S)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-13-ol |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H21NO4/c1-20-9-8-19-11-5-7-13(23-3)18(19)24-17-12(22-2)6-4-10(14(17)19)16(21)15(11)20/h4-7,15-16,18,21H,8-9H2,1-3H3/t15-,16-,18-,19-/m0/s1 |
| Smiles | CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1[C@H](C5=C3C(=C(C=C5)OC)O4)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 Papaver Somniferum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279