Cycloechinulin
| Internal ID | ae3cb0a7-aa26-4cc5-8f35-c35e7be19a12 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 16-methoxy-6,11,11-trimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14(19),15,17-hexaene-4,7-dione |
| SMILES (Canonical) | CC1C(=O)N2C=CC(C3=C(C=C2C(=O)N1)C4=C(N3)C=C(C=C4)OC)(C)C |
| SMILES (Isomeric) | CC1C(=O)N2C=CC(C3=C(C=C2C(=O)N1)C4=C(N3)C=C(C=C4)OC)(C)C |
| InChI | InChI=1S/C20H21N3O3/c1-11-19(25)23-8-7-20(2,3)17-14(10-16(23)18(24)21-11)13-6-5-12(26-4)9-15(13)22-17/h5-11,22H,1-4H3,(H,21,24) |
| InChI Key | RCTQPWJZZZLMBI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H21N3O3 |
| Molecular Weight | 351.40 g/mol |
| Exact Mass | 351.15829154 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 143086-29-7 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.6512 | 65.12% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8540 | 85.40% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.8445 | 84.45% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6362 | 63.62% |
| P-glycoprotein inhibitior | + | 0.6731 | 67.31% |
| P-glycoprotein substrate | + | 0.5890 | 58.90% |
| CYP3A4 substrate | + | 0.6409 | 64.09% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | + | 0.7219 | 72.19% |
| CYP2C9 inhibition | + | 0.6688 | 66.88% |
| CYP2C19 inhibition | + | 0.5398 | 53.98% |
| CYP2D6 inhibition | - | 0.8419 | 84.19% |
| CYP1A2 inhibition | + | 0.7591 | 75.91% |
| CYP2C8 inhibition | + | 0.4465 | 44.65% |
| CYP inhibitory promiscuity | + | 0.8950 | 89.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4669 | 46.69% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9778 | 97.78% |
| Skin irritation | - | 0.8365 | 83.65% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4701 | 47.01% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5678 | 56.78% |
| skin sensitisation | - | 0.8990 | 89.90% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7569 | 75.69% |
| Acute Oral Toxicity (c) | III | 0.5202 | 52.02% |
| Estrogen receptor binding | + | 0.8059 | 80.59% |
| Androgen receptor binding | + | 0.7046 | 70.46% |
| Thyroid receptor binding | + | 0.7830 | 78.30% |
| Glucocorticoid receptor binding | + | 0.8200 | 82.00% |
| Aromatase binding | + | 0.7083 | 70.83% |
| PPAR gamma | + | 0.8178 | 81.78% |
| Honey bee toxicity | - | 0.8128 | 81.28% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9162 | 91.62% |
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 | 98.42% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.44% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.24% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.03% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.68% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.25% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.64% | 98.59% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.43% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.05% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.02% | 86.92% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.91% | 94.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.53% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.30% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.17% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.08% | 85.14% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.89% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.09% | 91.07% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.73% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.76% | 99.23% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.73% | 95.53% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.71% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.69% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.58% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75149262 |
| LOTUS | LTS0045567 |
| wikiData | Q104196476 |