Adlumidiceine
PubChem CID: 12866383
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | adlumidiceine, 5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]-1,3-benzodioxole-4-carboxylic acid, 5-[[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]-1,3-benzodioxole-4-carboxylic acid, 9CI, 5-((6-(2-(Dimethylamino)ethyl)-1,3-benzodioxol-5-yl)acetyl)-1,3-benzodioxole-4-carboxylic acid, 9ci, 5-(2-(6-(2-(Dimethylamino)ethyl)-1,3-benzodioxol-5-yl)acetyl)-1,3-benzodioxole-4-carboxylic acid, 5-(2-(6-(2-(dimethylamino)ethyl)-2H-1,3-benzodioxol-5-yl)acetyl)-2H-1,3-benzodioxole-4-carboxylate, 5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylate, CHEBI:189816, DTXSID201116294, 51059-65-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC2CCCC2C1)C1CCC2CCCC2C1 |
| Deep Smiles | CNCCcccOCOc5cc9CC=O)cccccc6C=O)O)))OCO5)))))))))))))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Stilbenes |
| Description | Alkaloid from Papaver rhoeas (corn poppy) |
| Scaffold Graph Node Level | OC(CC1CCC2OCOC2C1)C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]-1,3-benzodioxole-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Stilbenes |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H21NO7 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZWRGIDKDYJXLHP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.651 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 1.332 |
| Synonyms | 5-[[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]-1,3-benzodioxole-4-carboxylic acid, 9CI, 5-[[6-[2-(dimethylamino)Ethyl]-1,3-benzodioxol-5-yl]acetyl]-1,3-benzodioxole-4-carboxylic acid, 9ci, 5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylate, adlumidiceine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)O, cC(C)=O |
| Compound Name | Adlumidiceine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.132 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 399.4 |
| 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 |
| Esol | -2.3935806965517252 |
| Inchi | InChI=1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25) |
| Smiles | CN(C)CCC1=CC2=C(C=C1CC(=O)C3=C(C4=C(C=C3)OCO4)C(=O)O)OCO2 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Stilbenes |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dovyalis Hebecarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eremophila Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Ixeris Repens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lycopodium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788172362461 - 8. Outgoing r'ship
FOUND_INto/from Taxillus Yadoriki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all