Gnoscopine
PubChem CID: 4544
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| Compound Synonyms | 10421-76-8, Gnoscopine, Nascopine, 6,7-Dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3h-isobenzofuran-1-one, dl-Narcotine, alpha-Gnoscopine, 6,7-dimethoxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one, 6035-40-1, (S,R)-Noscapine, 6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one, 6,7-dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one, Noscapine base, Narcotine alkaloid, 1(3H)-Isobenzofuranone,6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, (-)-.alpha.-Norcotine, a-Gnoscopine, 6,7-Dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-benzofuran-1(3H)-one, 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S-(R*,S*)]-, (.+-.)-Narcotine, (+/-) a-Narcotine, (+/-)-alpha-Narcotine, (.+-.)-alpha-narcotine, MLS000104989, CHEMBL402487, SCHEMBL2494164, ACon1_001760, DTXSID20859254, AKNNEGZIBPJZJG-UHFFFAOYSA-N, CHEBI:110185, HMS2268L14, [S-(R*,S*)]-6,7-Dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-1(3H)-Isobenzofuranone, 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]-, (3S)-, 6,7-Dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-benzofuran-1(3H)-one, (S-(R*,S*))- #, KAA42176, Phthalide, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, SYB68057, AKOS000264931, AKOS021982592, NCGC00015757-04, NCGC00015757-05, NCGC00015757-07, NCGC00015757-09, 6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-isobenzofuran-1-one, SMR000054918, DB-041903, CS-0206804, NS00000477, AB00642499_13, Q415619, SR-01000003078, SR-01000003078-2, BRD-A77907596-001-01-9, 1-Alpha-2-methyl-8-methoxy-6,7-methylenedioxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinoline, 6,7-Dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-1(3H)-isobenzofuranone |
|---|---|
| Topological Polar Surface Area | 75.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Description | Formed in opium, prob. as an artifact |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9HC16, Q99700, P43220, O42275, P81908, Q9NUW8, O95342, n.a. |
| Iupac Name | 6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Class | Phthalide isoquinolines |
| Target Id | NPT713 |
| Xlogp | 2.7 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C22H23NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AKNNEGZIBPJZJG-UHFFFAOYSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.074 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.293 |
| Synonyms | (.+-.)-&alpha, -narcotine, (.+-.)-alpha-narcotine, (.+-.)-narcotine, (+/-) a-narcotine, (±) a-Narcotine, &alpha, -gnoscopine, a-Gnoscopine, alpha-Gnoscopine, DL-narcotine, Gnoscopine, Narcotine, (.+-.)-, (±)-a-narcotine, (±)-α-narcotine, (+/-)-noscapine, DL-Narcotine, Berna brand OF noscapine hydrochloride, dreluso Brand OF noscapine, Embonate, noscapine hydrogen, Librochin prikkelhoest, Noscapine dreluso brand, Tropfen, capval, Tuscalman, Boots brand OF noscapine hydrochloride, Byk brand OF noscapine hydrochloride, dreluso Brand OF noscapine hydrochloride, Noscapect, Noscapine, Noscapine hydrogen embonate, Capval tropfen, Hydrochloride, noscapine, Capval, Hydrogen embonate, noscapine, Noscapine hydrochloride, Prikkelhoest, librochin, Narcotine |
| Compound Name | Gnoscopine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 413.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 413.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.142541200000002 |
| 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 |
| Smiles | CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Phthalide isoquinolines |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all