(4R,7aR,12bS)-7-methoxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
PubChem CID: 44221865
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| Compound Synonyms | SCHEMBL16487931 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.7 |
| 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 | COC=CC=C[C@][C@H]6Occ5cC[C@H]9NCC%11)))))ccc6O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Morphinans |
| Scaffold Graph Node Level | C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,7aR,12bS)-7-methoxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H17NO3 |
| Scaffold Graph Node Bond Level | C1=CC2Oc3cccc4c3C23CCNC(C4)C3=C1 |
| Inchi Key | FRLKJAAPFJROFZ-NVGVWMPQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | oripavidine |
| Esol Class | Soluble |
| Functional Groups | CNC, COC1=CC=C(C)CC1, cO, cOC |
| Compound Name | (4R,7aR,12bS)-7-methoxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol |
| Exact Mass | 283.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 283.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 283.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H17NO3/c1-20-13-5-3-10-11-8-9-2-4-12(19)15-14(9)17(10,6-7-18-11)16(13)21-15/h2-5,11,16,18-19H,6-8H2,1H3/t11-,16+,17+/m1/s1 |
| Smiles | COC1=CC=C2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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