Narcotine, (+)-
PubChem CID: 262535
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Narcotine, (+)-, D-alpha-Narcotine, (+)-alpha-Narcotine, dl-Narcotine, UNII-Z4241U523E, 35933-64-3, Z4241U523E, Gnoscopine, 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-((5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (R-(R*,S*))-, .alpha.-Gnoscopine, NSC-96350, (+)-narcotine, 6035-40-1, Narcotine, (.+-.)-, D-.ALPHA.-NARCOTINE, (.+-.)-.alpha.-Narcotine, CHEMBL1618357, (+)-.ALPHA.-NARCOTINE, CHEBI:94697, NSC96350, (3R)-6,7-dimethoxy-3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one, BRD-K66043364-001-01-4, Q27166501, WLN: T C566 DO FO KN EH&&TJ HO1 K1 J- DT56 BVO DHJ HO1 IO1, 1(3H)-Isobenzofuranone,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, (R*,S*)-(.+-.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC3CC4CCCC4CC32)C2CCCCC12 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6OC)))C=O)O[C@H]5[C@H]NC)CCcc6cOC))ccc6)OCO5 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Phthalide isoquinolines |
| Scaffold Graph Node Level | OC1OC(C2NCCC3CC4OCOC4CC32)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R)-6,7-dimethoxy-3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H23NO7 |
| Scaffold Graph Node Bond Level | O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21 |
| Inchi Key | AKNNEGZIBPJZJG-ZWKOTPCHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | gnoscopine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)OC, cOC |
| Compound Name | Narcotine, (+)- |
| Exact Mass | 413.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 413.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C(=C2[C@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 |
| 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://www.ncbi.nlm.nih.gov/pubmed/9000887