CID 57403381
| Internal ID | ca2296aa-ee7e-475f-b4f4-312794b7931e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (3R,10S,20R,27R,30S,32R,40S)-36-chloro-32-hydroxy-15-methoxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-14,16,33(38),34,36-pentaene-2,9,12,19,26,29-hexone |
| SMILES (Canonical) | CC1C(=O)N2C(CCCN2)C(=O)N3C(CC4(C3NC5=C4C=CC(=C5)Cl)O)C(=O)NC(C(=O)N6C(CCCN6)C(=O)N7C(C=C(C=N7)OC)C(=O)N1C)C(C)C |
| SMILES (Isomeric) | C[C@H]1C(=O)N2[C@H](CCCN2)C(=O)N3[C@@H](C[C@@]4([C@H]3NC5=C4C=CC(=C5)Cl)O)C(=O)N[C@@H](C(=O)N6[C@H](CCCN6)C(=O)N7C(C=C(C=N7)OC)C(=O)N1C)C(C)C |
| InChI | InChI=1S/C36H47ClN10O8/c1-18(2)28-34(53)46-25(9-7-13-39-46)33(52)47-26(15-21(55-5)17-40-47)31(50)43(4)19(3)30(49)45-24(8-6-12-38-45)32(51)44-27(29(48)42-28)16-36(54)22-11-10-20(37)14-23(22)41-35(36)44/h10-11,14-15,17-19,24-28,35,38-39,41,54H,6-9,12-13,16H2,1-5H3,(H,42,48)/t19-,24+,25+,26?,27-,28+,35-,36+/m0/s1 |
| InChI Key | QUIDVZCZDYUVMF-IVKKAPITSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H47ClN10O8 |
| Molecular Weight | 783.30 g/mol |
| Exact Mass | 782.3266862 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | 1.00 |
| CHEMBL1952396 |
| 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 | 97.96% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.31% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.44% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.38% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.10% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.00% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.28% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.88% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.68% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.62% | 90.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 92.77% | 95.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 91.44% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.02% | 91.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.25% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.85% | 90.08% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 89.80% | 93.92% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.70% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 87.41% | 97.31% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.99% | 90.24% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.48% | 86.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.88% | 85.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.74% | 80.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.86% | 82.69% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.85% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.56% | 93.00% |
| CHEMBL204 | P00734 | Thrombin | 83.43% | 96.01% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.30% | 90.71% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.86% | 92.97% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.57% | 90.24% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.52% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.37% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.15% | 89.62% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 81.10% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.97% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.93% | 99.15% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.76% | 95.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.75% | 97.05% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.52% | 92.68% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.47% | 96.67% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.41% | 99.18% |
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.
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| PubChem | 57403381 |
| LOTUS | LTS0133874 |
| wikiData | Q77374116 |