Cladoniamide B
| Internal ID | 9f400179-0789-4ede-bd86-ceb93adb7a83 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (11S,15R)-7,20-dichloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,17(22),18,20-octaene-12,14-dione |
| SMILES (Canonical) | CN1C(=O)C2(C3=C(C4=C(C5=C(N4C2(C1=O)O)C=CC(=C5)Cl)OC)NC6=C3C=C(C=C6)Cl)O |
| SMILES (Isomeric) | CN1C(=O)[C@@]2(C3=C(C4=C(C5=C(N4[C@@]2(C1=O)O)C=CC(=C5)Cl)OC)NC6=C3C=C(C=C6)Cl)O |
| InChI | InChI=1S/C22H15Cl2N3O5/c1-26-19(28)21(30)15-11-7-9(23)3-5-13(11)25-16(15)17-18(32-2)12-8-10(24)4-6-14(12)27(17)22(21,31)20(26)29/h3-8,25,30-31H,1-2H3/t21-,22+/m1/s1 |
| InChI Key | BCFVHVKRKHBTGK-YADHBBJMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H15Cl2N3O5 |
| Molecular Weight | 472.30 g/mol |
| Exact Mass | 471.0388760 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.40 |
| SCHEMBL23964543 |
| CHEBI:84367 |
| Q27157711 |
| (11S,15R)-7,20-dichloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,17(22),18,20-octaene-12,14-dione |
| (5aR,8aS)-2,10-dichloro-5a,8a-dihydroxy-14-methoxy-7-methyl-8a,13-dihydrobenzo[2,3]pyrrolo[3',4':5,6]indolizino[8,7-b]indole-6,8(5aH,7H)-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.50% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.43% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.52% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.44% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.97% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.56% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.86% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.84% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.51% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.91% | 98.75% |
| CHEMBL2047 | Q96RI1 | Bile acid receptor FXR | 88.90% | 96.10% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.88% | 92.98% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.46% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.41% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.30% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.26% | 96.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.64% | 89.44% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.32% | 96.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.98% | 85.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.25% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.38% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.00% | 92.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.60% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25053151 |
| LOTUS | LTS0054217 |
| wikiData | Q27157711 |