CID 163190000
Internal ID | 4304e266-4ddf-49b8-aa39-cf3e1f2a594f |
Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
IUPAC Name | (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
SMILES (Canonical) | C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75.C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75 |
SMILES (Isomeric) | C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75 |
InChI | InChI=1S/2C21H22N2O2/c2*24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h2*1-5,13,16-17,19-20H,6-11H2/t2*13-,16-,17-,19-,20-,21+/m00/s1 |
InChI Key | GTRCTFIFSLYKHF-JELCRSPPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H44N4O4 |
Molecular Weight | 668.80 g/mol |
Exact Mass | 668.33625590 g/mol |
Topological Polar Surface Area (TPSA) | 65.60 Ų |
XlogP | 0.00 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
CHEMBL2363052 | P23415 | Glycine receptor (alpha-1/beta) |
58 nM |
IC50 |
via Super-PRED
|
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 |
23 nM |
Ki |
via Super-PRED
|
CHEMBL4523253 | P59540 | Taste receptor type 2 member 46 |
690 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.41% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.90% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.89% | 86.33% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.61% | 94.62% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.14% | 95.00% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.73% | 91.11% |
CHEMBL217 | P14416 | Dopamine D2 receptor | 87.95% | 95.62% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.68% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 87.66% | 98.95% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.50% | 97.14% |
CHEMBL238 | Q01959 | Dopamine transporter | 83.65% | 95.88% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.03% | 94.08% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.73% | 100.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.62% | 93.04% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.58% | 93.40% |
CHEMBL3384 | Q16512 | Protein kinase N1 | 81.37% | 80.71% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.06% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Strychnos axillaris |
Strychnos icaja |
Strychnos ignatii |
Strychnos lucida |
Strychnos nux-vomica |
Strychnos wallichiana |
PubChem | 163190000 |
LOTUS | LTS0142851 |
wikiData | Q104250210 |