Stevastelin-C3
| Internal ID | 52ab1bad-ce97-4c1b-a89d-d65de2edf408 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 6-(1-hydroxyethyl)-13-(3-hydroxyhexadecan-2-yl)-3-(hydroxymethyl)-12-methyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone |
| SMILES (Canonical) | CCCCCCCCCCCCCC(C(C)C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CO)C(C)O)C(C)C)C)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCC(C(C)C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CO)C(C)O)C(C)C)C)O |
| InChI | InChI=1S/C32H59N3O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-25(38)21(4)28-22(5)29(39)34-26(20(2)3)30(40)35-27(23(6)37)31(41)33-24(19-36)32(42)43-28/h20-28,36-38H,7-19H2,1-6H3,(H,33,41)(H,34,39)(H,35,40) |
| InChI Key | OINJAWBNQGRETE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H59N3O8 |
| Molecular Weight | 613.80 g/mol |
| Exact Mass | 613.43021585 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7953 | 79.53% |
| Caco-2 | - | 0.8385 | 83.85% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6636 | 66.36% |
| OATP2B1 inhibitior | - | 0.5654 | 56.54% |
| OATP1B1 inhibitior | + | 0.8701 | 87.01% |
| OATP1B3 inhibitior | + | 0.8731 | 87.31% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6350 | 63.50% |
| P-glycoprotein inhibitior | + | 0.6449 | 64.49% |
| P-glycoprotein substrate | + | 0.7089 | 70.89% |
| CYP3A4 substrate | + | 0.5733 | 57.33% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8562 | 85.62% |
| CYP3A4 inhibition | - | 0.5223 | 52.23% |
| CYP2C9 inhibition | - | 0.9311 | 93.11% |
| CYP2C19 inhibition | - | 0.9235 | 92.35% |
| CYP2D6 inhibition | - | 0.9170 | 91.70% |
| CYP1A2 inhibition | - | 0.9285 | 92.85% |
| CYP2C8 inhibition | - | 0.8141 | 81.41% |
| CYP inhibitory promiscuity | - | 0.9779 | 97.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6457 | 64.57% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9160 | 91.60% |
| Skin irritation | - | 0.7993 | 79.93% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6153 | 61.53% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5143 | 51.43% |
| skin sensitisation | - | 0.8762 | 87.62% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5853 | 58.53% |
| Acute Oral Toxicity (c) | III | 0.6824 | 68.24% |
| Estrogen receptor binding | + | 0.6948 | 69.48% |
| Androgen receptor binding | + | 0.6021 | 60.21% |
| Thyroid receptor binding | - | 0.5893 | 58.93% |
| Glucocorticoid receptor binding | + | 0.6618 | 66.18% |
| Aromatase binding | + | 0.6276 | 62.76% |
| PPAR gamma | + | 0.6150 | 61.50% |
| Honey bee toxicity | - | 0.9325 | 93.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5565 | 55.65% |
| Fish aquatic toxicity | - | 0.3944 | 39.44% |
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 | 98.19% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.40% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.00% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.14% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.87% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.37% | 89.63% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.77% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.75% | 94.45% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.32% | 98.57% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.20% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.44% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.00% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.88% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.81% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.48% | 100.00% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 87.21% | 94.55% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.30% | 91.81% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.79% | 88.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.44% | 96.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.11% | 92.86% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.96% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.95% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.80% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.79% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.56% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.90% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.78% | 92.88% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.55% | 95.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.78% | 95.93% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 80.62% | 90.24% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.49% | 97.64% |
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 | 72827503 |
| LOTUS | LTS0276476 |
| wikiData | Q77562164 |