Nuciferine
PubChem CID: 10146
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| Compound Synonyms | Nuciferine, 475-83-2, Nuciferin, l-Nuciferine, Sanjoinine E, (-)-Nucipherine, (-)-nuciferine, (R)-1,2-Dimethoxyaporphine, 1,2-Dimethoxy-6abeta-aporphine, UNII-W26UEB90B7, W26UEB90B7, (6ar)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoline, (R)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline, (R)-NUCIFERINE, D-(-)-NUCIFERINE, 1-5, 6-Dimethoxyaporphine, 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (R)-, 6a-beta-APORPHINE, 1,2-DIMETHOXY-, 6a-.beta.-Aporphine, 1,2-dimethoxy-, 1,2-DIMETHOXY-6A.BETA.-APORPHINE, l-5,6-Dimethoxyaporphine, 4H-DIBENZO(DE,G)QUINOLINE, 5,6,6A,7-TETRAHYDRO-1,2-DIMETHOXY-6-METHYL-, (6AR)-, DTXSID40963862, (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline, Nuciferine (Standard), CHEMBL464529, Nuciferine - Bio-X trade mark, SCHEMBL20544868, HY-N0049R, HMS3887A19, HY-N0049, MFCD01664592, NSC785145, s3821, AKOS015903258, AC-7998, CCG-267422, CS-4270, FN65106, NSC-785145, 1ST40326, BN300106, BS-42200, N1170, NS00067009, AG-690/36921306, Q7067904, 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (R)-(9CI), 842-235-9 |
|---|---|
| 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, Isoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@H]c6c-cccccc6C%10)))))))c%10OC))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42713, n.a., P28335, P41595, P28223, P35348, P35368, P25100 |
| Iupac Name | (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORJVQPIHKOARKV-OAHLLOKOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.201 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.934 |
| Synonyms | nuciferin, nuciferine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cOC |
| Compound Name | Nuciferine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 295.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 295.4 |
| 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 | -4.103904763636364 |
| Inchi | InChI=1S/C19H21NO2/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/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=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 |
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