Narceine
PubChem CID: 8564
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NARCEINE, Narcein, 131-28-2, CI 15511, UNII-CTT09X2F1M, EINECS 205-021-0, CTT09X2F1M, BRN 0371009, CHEBI:7480, 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid, NARCEINE [MI], 6-((6-(2-(Dimethylamino)ethyl)-2-methoxy-3,4-(methylenedioxy)phenyl)acetyl)-o-veratric acid, NARCEINE [MART.], NARCEINE [WHO-DD], DTXSID40156833, 5-19-09-00051 (Beilstein Handbook Reference), 2,3-Dimethoxy-6-((6-(2-dimethylaminoethyl)-2-methoxy-3,4-methylendioxyphenyl)acetyl)benzosaeure, 6-[[6-[2-(Dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid, NARCEINE (MART.), o-Veratric acid, 6-((6-(2-(dimethylamino)ethyl)-2-methoxy-3,4-(methylenedioxy)phenyl)acetyl)-, o-Veratric acid, 6-[[6-[2-(dimethylamino)ethyl]-2-methoxy-3,4-(methylenedioxy)phenyl]acetyl]-, Benzoic acid, 6-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxy-, 6-((6-(2-(DIMETHYLAMINO)ETHYL)-4-METHOXY-1,3-BENZODIOXOL-5-YL)ACETYL)-2,3-DIMETHOXYBENZOIC ACID, 6-(2-(6-(2-(Dimethylamino)ethyl)-4-methoxybenzo[d][1,3]dioxol-5-yl)acetyl)-2,3-dimethoxybenzoic acid, 6-(2-{6-[2-(dimethylamino)ethyl]-4-methoxy-2H-1,3-benzodioxol-5-yl}acetyl)-2,3-dimethoxybenzoic acid, 6-[[6-[2-(Dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid, 9CI, Benzoic acid, 6-((6-(2-(dimethylamino)ethyl)-4-methoxy-1,3-benzodioxol-5-yl)acetyl)-2,3-dimethoxy-, 6-((6-(2-(Dimethylamino)ethyl)-4-methoxy-1,3-benzodioxol-5-yl)acetyl)-2,3-dimethoxybenzoic acid, 9ci, 6-(2-(6-(2-(dimethylamino)ethyl)-4-methoxy-1,3-benzodioxol-5-yl)acetyl)-2,3-dimethoxybenzoic acid, 6-(2-(6-(2-(dimethylamino)ethyl)-4-methoxy-2H-1,3-benzodioxol-5-yl)acetyl)-2,3-dimethoxybenzoic acid, 6-(2-(6-(2-(dimethylazaniumyl)ethyl)-4-methoxy-1,3-benzodioxol-5-yl)acetyl)-2,3-dimethoxybenzoate, 6-[2-[6-[2-(dimethylazaniumyl)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoate, C09591, SCHEMBL24919, CHEMBL486305, DTXCID2079324, GTPL13150, BDBM50480327, NIH 10760, AKOS022180680, BENZOIC ACID,6-[2-[6-[2-(DIMETHYLAMINO)ETHYL]-4-METHOXY-1,3-BENZODIOXOL-5-YL]ACETYL]-2,3-DIMETHOXY-, DB-042019, NS00002615, G83765, Q907355, 205-021-0, 6-((6-[2-(Dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl)acetyl)-2,3-dimethoxybenzoic acid #, 6-[2-[6-(2-dimethylaminoethyl)-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxy-benzoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC2CCCC2C1)C1CCCCC1 |
| Deep Smiles | COccCC=O)cccccc6C=O)O)))OC)))OC))))))))cCCNC)C))))ccc6OCO5 |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | OC(CC1CCC2OCOC2C1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid |
| Class | Stilbenes |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H27NO8 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccc2c(c1)OCO2)c1ccccc1 |
| Inchi Key | DEXMFYZAHXMZNM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | 6-[[6-[2-(Dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid, 9ci, Narcein, narceine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)O, cC(C)=O, cOC |
| Compound Name | Narceine |
| Kingdom | Organic compounds |
| Exact Mass | 445.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 445.174 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 445.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27) |
| Smiles | CN(C)CCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Stilbenes |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729