N-Nornuciferine
PubChem CID: 12313579
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| Compound Synonyms | N-Nornuciferine, 4846-19-9, (R)-Nornuciferine, 6a.beta.-Noraporphine, 1,2-dimethoxy-, (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline, 1,2-Dimethoxy-6a.beta.-noraporphine, Daechualkaloid E, 4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (R)-, 4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (6aR)-, (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline, 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (6aR)-, 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (R)-, CHEMBL1164391, 1,2-Dimethoxy-6abeta-noraporphine, HY-N2129, MFCD26406146, 6abeta-Noraporphine, 1,2-dimethoxy-, AC-34564, AS-82975, DA-76238, CS-0018680, N-Nornuciferine hydrochloride(4846-19-9 free base), 1,2-Dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline #, (9R)-15,16-dimethoxy-10-azatetracyclo[7.7.1.0(2),?.0(1)(3),(1)?]heptadeca-1(16),2,4,6,13(17),14-hexaene, (9R)-15,16-dimethoxy-10-azatetracyclo[7.7.1.0?,?.0??,??]heptadeca-1(16),2,4,6,13(17),14-hexaene, 836-647-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@H]c6c-cccccc6C%10)))))))c%10OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QQKAHDMMPBQDAC-CQSZACIVSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.194 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.574 |
| Synonyms | n-nornuciferine, nornuciferine, n-, nuciferine, n-nor |
| Esol Class | Soluble |
| Functional Groups | CNC, cOC |
| Compound Name | N-Nornuciferine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 281.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 281.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7400581428571433 |
| Inchi | InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3/t14-/m1/s1 |
| Smiles | COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)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 Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nelumbo Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients