Microcyclamide 7806B
| Internal ID | dc128e1c-2855-4031-bbcc-66a8f2a84d4c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (4R,11S,14S,17S)-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-11-methyl-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34N6O6S/c1-7-11(4)17-24-27-15(9-37-24)21(34)25-12(5)19(32)30-18(13(6)31)22(35)28-16(10(2)3)23-26-14(8-36-23)20(33)29-17/h8-13,16-18,31H,7H2,1-6H3,(H,25,34)(H,28,35)(H,29,33)(H,30,32)/t11-,12-,13+,16-,17+,18-/m0/s1 |
| InChI Key | QZBXXIUSHVFCNF-ZIYJYRAWSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C24H34N6O6S |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.22605400 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| DTXSID301319451 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6729 | 67.29% |
| Caco-2 | - | 0.7727 | 77.27% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5043 | 50.43% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8468 | 84.68% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5543 | 55.43% |
| P-glycoprotein inhibitior | + | 0.6328 | 63.28% |
| P-glycoprotein substrate | + | 0.5614 | 56.14% |
| CYP3A4 substrate | + | 0.5800 | 58.00% |
| CYP2C9 substrate | - | 0.7819 | 78.19% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.8743 | 87.43% |
| CYP2C9 inhibition | - | 0.7697 | 76.97% |
| CYP2C19 inhibition | - | 0.7788 | 77.88% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.7270 | 72.70% |
| CYP2C8 inhibition | - | 0.5750 | 57.50% |
| CYP inhibitory promiscuity | - | 0.9373 | 93.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7743 | 77.43% |
| Carcinogenicity (trinary) | Non-required | 0.6330 | 63.30% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9464 | 94.64% |
| Skin irritation | - | 0.7774 | 77.74% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4440 | 44.40% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8435 | 84.35% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6509 | 65.09% |
| Acute Oral Toxicity (c) | III | 0.5689 | 56.89% |
| Estrogen receptor binding | + | 0.6472 | 64.72% |
| Androgen receptor binding | + | 0.6101 | 61.01% |
| Thyroid receptor binding | + | 0.5794 | 57.94% |
| Glucocorticoid receptor binding | + | 0.6588 | 65.88% |
| Aromatase binding | - | 0.4849 | 48.49% |
| PPAR gamma | + | 0.5557 | 55.57% |
| Honey bee toxicity | - | 0.8635 | 86.35% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8366 | 83.66% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.64% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.78% | 93.03% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.73% | 98.57% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.23% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.97% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.64% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.54% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.18% | 94.75% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.91% | 98.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.49% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.75% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.58% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.79% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.47% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.13% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.05% | 95.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.58% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.99% | 97.09% |
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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| There are no matching plants. |
| PubChem | 139585806 |
| LOTUS | LTS0125539 |
| wikiData | Q77492174 |