| Internal ID | b2ad3b97-ec79-420a-b39b-834dd3e4f7a0 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | |
| SMILES (Canonical) | CCC(C)(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCNC(=N)N)C(=O)NC(CS(=O)(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C4CCCN4C(=O)C(NC(=O)C(N(C3=O)C)CCC(=O)N)C(C)C)CC(=O)O)C)NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CC6=CC=C(C=C6)Br)NC(=O)C(C)NC=O |
| SMILES (Isomeric) | CCC(C)(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)[C@@H](N(C3=O)C)CCC(=O)N)C(C)C)CC(=O)O)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC6=CC=C(C=C6)Br)NC(=O)[C@@H](C)NC=O |
| InChI | InChI=1S/C74H107BrN18O21S/c1-11-74(8,9)59(90-67(105)56(37(2)3)87-66(104)53-21-15-29-92(53)69(107)48(84-60(98)39(6)81-36-94)31-41-22-24-43(75)25-23-41)68(106)83-47(32-42-34-80-45-18-13-12-17-44(42)45)62(100)82-46(19-14-28-79-73(77)78)61(99)86-50(35-115(111,112)113)63(101)89-58-40(7)114-72(110)49(33-55(96)97)85-65(103)52-20-16-30-93(52)71(109)57(38(4)5)88-64(102)51(26-27-54(76)95)91(10)70(58)108/h12-13,17-18,22-25,34,36-40,46-53,56-59,80H,11,14-16,19-21,26-33,35H2,1-10H3,(H2,76,95)(H,81,94)(H,82,100)(H,83,106)(H,84,98)(H,85,103)(H,86,99)(H,87,104)(H,88,102)(H,89,101)(H,90,105)(H,96,97)(H4,77,78,79)(H,111,112,113)/t39-,40-,46+,47-,48+,49-,50-,51+,52+,53+,56-,57-,58+,59-/m1/s1 |
| InChI Key | YNHITCSQSRKQHK-TWLJATCXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C74H107BrN18O21S |
| Molecular Weight | 1696.70 g/mol |
| Exact Mass | 1694.67623 g/mol |
| Topological Polar Surface Area (TPSA) | 599.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -2.39 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 36 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8411 | 84.11% |
| Caco-2 | - | 0.8627 | 86.27% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.5226 | 52.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8021 | 80.21% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.7609 | 76.09% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9654 | 96.54% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8748 | 87.48% |
| CYP3A4 substrate | + | 0.7650 | 76.50% |
| CYP2C9 substrate | + | 0.5974 | 59.74% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.6477 | 64.77% |
| CYP2C9 inhibition | - | 0.6976 | 69.76% |
| CYP2C19 inhibition | - | 0.6562 | 65.62% |
| CYP2D6 inhibition | - | 0.8452 | 84.52% |
| CYP1A2 inhibition | - | 0.7012 | 70.12% |
| CYP2C8 inhibition | + | 0.8573 | 85.73% |
| CYP inhibitory promiscuity | - | 0.8407 | 84.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.5588 | 55.88% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7548 | 75.48% |
| Skin corrosion | - | 0.9080 | 90.80% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7174 | 71.74% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5349 | 53.49% |
| skin sensitisation | - | 0.8246 | 82.46% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9370 | 93.70% |
| Acute Oral Toxicity (c) | III | 0.5723 | 57.23% |
| Estrogen receptor binding | - | 0.5385 | 53.85% |
| Androgen receptor binding | + | 0.7302 | 73.02% |
| Thyroid receptor binding | + | 0.8152 | 81.52% |
| Glucocorticoid receptor binding | + | 0.8404 | 84.04% |
| Aromatase binding | + | 0.8249 | 82.49% |
| PPAR gamma | + | 0.7829 | 78.29% |
| Honey bee toxicity | - | 0.6049 | 60.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 99.95% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.95% | 96.31% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.82% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.50% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.48% | 97.64% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.20% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 99.01% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.97% | 96.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 98.84% | 82.38% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 98.68% | 91.81% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 98.68% | 92.12% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 98.66% | 96.76% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 98.52% | 99.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 98.15% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 97.54% | 97.31% |
| CHEMBL4801 | P29466 | Caspase-1 | 97.52% | 96.85% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.49% | 92.97% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.29% | 94.75% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.78% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.45% | 88.42% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 96.42% | 96.67% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.38% | 97.23% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.33% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.14% | 97.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.02% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.69% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 95.51% | 96.90% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 95.49% | 88.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.39% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.86% | 93.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 94.71% | 95.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.20% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.16% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.93% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 93.73% | 85.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.70% | 90.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 93.64% | 95.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.61% | 99.23% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.02% | 96.67% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 92.20% | 99.52% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.05% | 93.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 91.06% | 95.69% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 91.06% | 92.22% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 91.03% | 98.44% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 90.55% | 94.01% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.24% | 95.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.76% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.59% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 89.57% | 97.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.54% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.81% | 97.25% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 88.34% | 96.11% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 88.21% | 96.25% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 88.11% | 96.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.60% | 98.75% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 87.38% | 92.32% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.80% | 95.83% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 86.59% | 97.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.47% | 93.03% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.98% | 85.31% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.31% | 98.05% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 85.07% | 98.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.04% | 82.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.90% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.80% | 91.19% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.70% | 97.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.28% | 100.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 83.92% | 96.28% |
| CHEMBL1795185 | Q58F21 | Bromodomain testis-specific protein | 83.66% | 89.76% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 83.49% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.03% | 95.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.96% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.72% | 95.50% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 81.66% | 82.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.93% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.30% | 96.77% |
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 | 24769897 |
| LOTUS | LTS0053453 |
| wikiData | Q105350936 |