Ammothamnine
PubChem CID: 114850
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| Compound Synonyms | Oxymatrine, 16837-52-8, Ammothamnine, Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide, CHEBI:2672, 54809-74-4, MFCD00210339, (7aS,13aR,13bR,13cS)dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one 4-oxide, (1R,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one, (1R,2R,9S,13R,17S)-13-Oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one, Sophoridine N-oxide, Oxymatrine,(S), 1212383-03-3, SMR000543093, (+)-oxymatrine, MLS001215101, MLS006011817, Oxymatrine (Matrine N-oxide), CHEMBL458337, SCHEMBL13394285, DTXSID40937482, HMS2854E03, BBL030371, BDBM50597716, s2338, STK801916, AKOS004120031, AKOS022168212, AC-6063, CCG-267091, FO32704, NCGC00346596-01, NCGC00346596-02, 1ST40311, AS-15173, NS00018296, Q15425294, rel-(41S,7aS,13aR,13bR)-10-Oxohexadecahydrodipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridine 4-oxide, rel-(41S,7aS,13aR,13bR)-10-Oxohexadecahydrodipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridine4-oxide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CC1CCCC3CCCC2C31 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=CCCC[C@H]N6C[C@@H]CCC[N+][C@@H]6[C@@H]%10CCC6)))))[O-] |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC1CCCC2C3CCCN4CCCC(CN12)C34 |
| Classyfire Subclass | Matrine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., P83916, P63092 |
| Iupac Name | (1R,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24N2O2 |
| Scaffold Graph Node Bond Level | O=C1CCCC2C3CCC[NH+]4CCCC(CN12)C34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVPBINOPNYFXID-LHDUFFHYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -0.135 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.796 |
| Synonyms | matrine n-oxide, oxymatrine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)C, C[N+](C)(C)[O-] |
| Compound Name | Ammothamnine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.184 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 264.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.1216877999999997 |
| Inchi | InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1 |
| Smiles | C1C[C@@H]2[C@H]3CCC[N+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-] |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Euchresta Horsfieldii (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sophora Tomentosa (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all