Dehydronuciferine
PubChem CID: 821347
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| Compound Synonyms | Dehydronuciferine, 7630-74-2, Dehydronuciferin, 5,6-Dihydro-1,2-dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline, 1,2-Dimethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinoline, 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene, 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0(2),?.0(1)(3),(1)?]heptadeca-1(17),2(7),3,5,8,13,15-heptaene, Nuciferine, 10a,11-dehydro-, Y87HRZ3K29, CHEMBL2316501, CHEBI:174097, DTXSID801183819, HY-N4261, NSC785154, ZB1875, AKOS037515219, NSC-785154, AC-34648, DA-52413, MS-24198, Aporphine, 6a,7-didehydro-1,2-dimethoxy-, CS-0032561, F82186, AE-508/21135042, 4H-Dibenzo[de,g]quinoline, 5,6-dihydro-1,2-dimethoxy-6-methyl-, 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,13(17),14-heptaene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 21.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COccOC))cccc6cccccc6cc%10NCC%14))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Aporphines |
| Description | Alkaloid from the leaves of Nelumbo nucifera (East Indian lotus). Dehydronuciferine is found in coffee and coffee products. |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H19NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)cc1c3c(cccc32)CCN1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JBGSWIBJAGBGOP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2631578947368421 |
| Logs | -6.088 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.678 |
| Synonyms | dehydronuciferine |
| Esol Class | Moderately soluble |
| Functional Groups | cN(C)C, cOC |
| Compound Name | Dehydronuciferine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 293.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 293.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 293.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.845378290909091 |
| Inchi | InChI=1S/C19H19NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,10-11H,8-9H2,1-3H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1=CC4=CC=CC=C43)OC)OC |
| Nring | 4.0 |
| 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 Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all