| Internal ID | 0810695a-67c0-4130-9fac-9f12f9c0f7de |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | |
| SMILES (Canonical) | CC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(CC(=O)O1)C)C(C)O)CC(=O)N)CC(C)C)CCC(=O)N)C)NC(=O)C(CS(=O)(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C(C)(C)C)NC(=O)C(C(C)C)NC(=O)C4CCCN4C(=O)C(CC5=CC=CC=C5)NC(=O)C(C)NC=O |
| SMILES (Isomeric) | CC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(CC(=O)O1)C)C(C)O)CC(=O)N)CC(C)C)CCC(=O)N)C)NC(=O)C(CS(=O)(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C(C)(C)C)NC(=O)C(C(C)C)NC(=O)C4CCCN4C(=O)C(CC5=CC=CC=C5)NC(=O)C(C)NC=O |
| InChI | InChI=1S/C76H114N20O22S/c1-38(2)30-48-64(104)85-50(33-56(78)100)66(106)91-59(41(6)98)73(113)94(11)35-57(101)118-42(7)60(74(114)95(12)53(68(108)86-48)26-27-55(77)99)92-67(107)52(36-119(115,116)117)89-63(103)47(24-18-28-81-75(79)80)84-65(105)49(32-44-34-82-46-23-17-16-22-45(44)46)87-71(111)61(76(8,9)10)93-70(110)58(39(3)4)90-69(109)54-25-19-29-96(54)72(112)51(31-43-20-14-13-15-21-43)88-62(102)40(5)83-37-97/h13-17,20-23,34,37-42,47-54,58-61,82,98H,18-19,24-33,35-36H2,1-12H3,(H2,77,99)(H2,78,100)(H,83,97)(H,84,105)(H,85,104)(H,86,108)(H,87,111)(H,88,102)(H,89,103)(H,90,109)(H,91,106)(H,92,107)(H,93,110)(H4,79,80,81)(H,115,116,117) |
| InChI Key | KNCWKMJROBOSKM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C76H114N20O22S |
| Molecular Weight | 1691.90 g/mol |
| Exact Mass | 1690.81372652 g/mol |
| Topological Polar Surface Area (TPSA) | 654.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -5.42 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 36 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7130 | 71.30% |
| Caco-2 | - | 0.8630 | 86.30% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.4499 | 44.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8031 | 80.31% |
| OATP1B3 inhibitior | + | 0.9089 | 90.89% |
| MATE1 inhibitior | - | 0.6809 | 68.09% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9560 | 95.60% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8796 | 87.96% |
| CYP3A4 substrate | + | 0.7649 | 76.49% |
| CYP2C9 substrate | - | 0.6055 | 60.55% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | - | 0.7643 | 76.43% |
| CYP2C9 inhibition | - | 0.7434 | 74.34% |
| CYP2C19 inhibition | - | 0.7201 | 72.01% |
| CYP2D6 inhibition | - | 0.8693 | 86.93% |
| CYP1A2 inhibition | - | 0.7328 | 73.28% |
| CYP2C8 inhibition | + | 0.8475 | 84.75% |
| CYP inhibitory promiscuity | - | 0.9418 | 94.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.5796 | 57.96% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7581 | 75.81% |
| Skin corrosion | - | 0.9106 | 91.06% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7135 | 71.35% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6633 | 66.33% |
| Acute Oral Toxicity (c) | III | 0.5817 | 58.17% |
| Estrogen receptor binding | - | 0.5401 | 54.01% |
| Androgen receptor binding | + | 0.7176 | 71.76% |
| Thyroid receptor binding | + | 0.8090 | 80.90% |
| Glucocorticoid receptor binding | + | 0.8477 | 84.77% |
| Aromatase binding | + | 0.8300 | 83.00% |
| PPAR gamma | + | 0.7713 | 77.13% |
| Honey bee toxicity | - | 0.6102 | 61.02% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9490 | 94.90% |
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 | 99.97% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.90% | 96.31% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.86% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.75% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.70% | 97.64% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 99.17% | 91.81% |
| CHEMBL4801 | P29466 | Caspase-1 | 99.09% | 96.85% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 98.81% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.74% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.31% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.25% | 91.11% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 98.15% | 88.42% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 97.95% | 96.67% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 97.86% | 99.23% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 97.22% | 92.12% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 97.17% | 96.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.93% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.44% | 85.31% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 96.35% | 95.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.09% | 97.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.82% | 96.47% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 95.74% | 97.31% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.57% | 82.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 95.47% | 96.90% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.39% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.93% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 94.89% | 85.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 94.86% | 96.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.56% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.96% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 93.49% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.18% | 97.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.69% | 88.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.57% | 98.24% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 92.25% | 94.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.16% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.96% | 89.00% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 91.86% | 99.77% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.81% | 95.17% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 91.79% | 95.38% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 91.67% | 99.52% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 91.15% | 96.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.61% | 93.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.42% | 90.93% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 89.64% | 92.32% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.25% | 91.19% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 88.81% | 97.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.73% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.72% | 95.89% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 88.63% | 98.94% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.82% | 96.03% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 87.67% | 95.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.58% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.40% | 93.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.36% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.27% | 96.00% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 85.96% | 88.10% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 85.78% | 92.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.51% | 85.14% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 85.37% | 82.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.87% | 97.25% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 84.86% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.54% | 98.05% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 84.30% | 95.52% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.25% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.09% | 94.75% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 83.89% | 98.89% |
| CHEMBL3869 | P50281 | Matrix metalloproteinase 14 | 83.88% | 93.10% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 83.57% | 92.22% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.24% | 90.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.86% | 95.83% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.82% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.40% | 95.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.14% | 92.98% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 80.36% | 96.76% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 16132384 |
| LOTUS | LTS0063449 |
| wikiData | Q104403093 |