Neferine
PubChem CID: 159654
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| Compound Synonyms | Neferine, 2292-16-2, Neferin, 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol, BRN 1523459, DTXSID40177462, Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-((1,2,3,4-tetrahydro-6-methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-7-isoquinolinyl)oxy)-, (-)-Neferine, 4-(((1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2-(((1R)-6-methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy)phenol, 4-{[(1R)-6,7-DIMETHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]METHYL}-2-{[(1R)-6-METHOXY-1-[(4-METHOXYPHENYL)METHYL]-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-YL]OXY}PHENOL, CHEMBL455560, DTXCID9099953, SCHEMBL12807595, GTPL13234, CHEBI:176257, MIBATSHDJRIUJK-ROJLCIKYSA-N, AKOS016002114, FN65588, DA-66010, 1ST157233 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCC(CC4CCCC(CC5CCCC6CCCCC65)C4)CC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6))C[C@H]NC)CCcc6ccOcccccc6O))))C[C@H]NC)CCcc6ccOC))cc6)OC))))))))))))))))cc6)OC |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCC(OC4CCCC(CC5NCCC6CCCCC65)C4)CC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H44N2O6 |
| Scaffold Graph Node Bond Level | c1ccc(CC2NCCc3ccc(Oc4cccc(CC5NCCc6ccccc65)c4)cc32)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIBATSHDJRIUJK-ROJLCIKYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.652 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.113 |
| Synonyms | neferine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Neferine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.32 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 624.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.67320975652174 |
| Inchi | InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all