Norcinnamolaurine
PubChem CID: 22217550
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| Compound Synonyms | Norcinnamolaurine, (+)-Norcinnamolaurine, UNII-FT4N339CWM, FT4N339CWM, 34168-00-8, Phenol, 4-(((5R)-5,6,7,8-tetrahydro-1,3-dioxolo(4,5-g)isoquinolin-5-yl)methyl)-, Phenol, 4-((5,6,7,8-tetrahydro-1,3-dioxolo(4,5-g)isoquinolin-5-yl)methyl)-, (R)-, Phenol, 4-[(5,6,7,8-tetrahydro-1,3-dioxolo[4,5-g]isoquinolin-5-yl)methyl]-, (R)-, 4-(((5R)-5,6,7,8-tetrahydro-(1,3)dioxolo(4,5-g)isoquinolin-5-yl)methyl)phenol, 4-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenol, DTXSID601043358, Q27278181, 4-(5,6,7,8-Tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl)phenol # |
|---|---|
| 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 | C1CCC(CC2CCCC3CC4CCCC4CC23)CC1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | Occcccc6))C[C@H]NCCcc6ccOCOc5c9 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CC4OCOC4CC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H17NO3 |
| Scaffold Graph Node Bond Level | c1ccc(CC2NCCc3cc4c(cc32)OCO4)cc1 |
| Inchi Key | IZZKMFBIJVLUFA-OAHLLOKOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | norcinnamolaurine |
| Esol Class | Soluble |
| Functional Groups | CNC, c1cOCO1, cO |
| Compound Name | Norcinnamolaurine |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H17NO3/c19-13-3-1-11(2-4-13)7-15-14-9-17-16(20-10-21-17)8-12(14)5-6-18-15/h1-4,8-9,15,18-19H,5-7,10H2/t15-/m1/s1 |
| Smiles | C1CN[C@@H](C2=CC3=C(C=C21)OCO3)CC4=CC=C(C=C4)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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