(+/-)-Dicentrine
PubChem CID: 630859
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| Compound Synonyms | (+/-)-Dicentrine, 26110-43-0, Dicentrine, (+/-)-, Dicentrine DL-form [MI], J3IJ5DN3JE, CHEMBL481631, 10,11-DIMETHOXY-7-METHYL-6,7,7A,8-TETRAHYDRO-5H-[1,3]DIOXOLO[4',5':4,5]BENZO[1,2,3-DE]BENZO[G]QUINOLINE, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, UNII-J3IJ5DN3JE, (R)-(-)-Dicentrine, L-Dicentrine, NSC 251699, Compound NP-025373, SCHEMBL679684, DTXSID501120046, HMS3351N09, BDBM50629672, AKOS040736750, Q27281149, 6,7,7a,8-Tetrahydro-10,11-dimethoxy-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline |
|---|---|
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Description | (s)-dicentrine is a member of the class of compounds known as aporphines. Aporphines are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof (s)-dicentrine is practically insoluble (in water) and a very strong basic compound (based on its pKa). (s)-dicentrine can be found in barley, which makes (s)-dicentrine a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene |
| Prediction Hob | 1.0 |
| Class | Aporphines |
| Xlogp | 3.2 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C20H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJWBWQWUHVXPNC-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.97 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.897 |
| Synonyms | 1, 2-Methylenedioxy-9,10-dimethoxyaporphine, 1,2-Methylenedioxy-9,10-dimethoxyaporphine, 6a-alpha-Aporphine, 9,10-dimethoxy-1,2-(methylenedioxy)-, 6a&alpha, -Aporphine, 9, 10-dimethoxy-1,2-(methylenedioxy)-, 6aalpha-Aporphine, 9,10-dimethoxy-1,2-(methylenedioxy)-, 9,10-Dimethoxy-1, 2-(methylenedioxy)aporphine, 9,10-Dimethoxy-1,2-(methylenedioxy)aporphine, D-dicentrine, Dicentrine, Dicentrine-(+), Eximine, O,n-dimethyllitseferine, Dicentrine nitrate, (S)-isomer, Dicentrine, (R)-isomer, (R)-(-)-Dicentrine |
| Compound Name | (+/-)-Dicentrine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 339.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.208624200000001 |
| Inchi | InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3 |
| Smiles | CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Aporphines |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients