D-N(1)Cys(2)-Leu-Gly-Val-Gly-Ser-D-Cys(3)-Asn-Asp(1)-Phe-D-Ala-Gly-D-Cys(2)-Gly-D-Tyr-Ala-D-aIle-Val-Cys(3)-Phe-Trp-OH
| Internal ID | 864a6376-f978-42f0-adcb-7e1fe639c88f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(1S,4S,7R,13S,19R,22S,25R,28S,31R,36S,39S,45S,51S,54S,60S)-60-(2-amino-2-oxoethyl)-4-benzyl-25-[(2S)-butan-2-yl]-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-28,45-di(propan-2-yl)-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecazatricyclo[34.21.5.413,54]hexahexacontane-31-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NC(CSSCC2C(=O)NC(C(=O)NC3CC(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)C)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)C(NC(=O)C(NC3=O)CC5=CC=CC=C5)C)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N2)CO)C(C)C)CC(C)C)CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)O)C(C)C |
| SMILES (Isomeric) | CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H]2C(=O)N[C@H](C(=O)N[C@H]3CC(=O)N[C@H](CSSC[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)C)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](NC3=O)CC5=CC=CC=C5)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CO)C(C)C)CC(C)C)CC(=O)N)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)O)C(C)C |
| InChI | InChI=1S/C97H131N23O26S4/c1-11-50(8)80-96(144)119-79(49(6)7)95(143)117-71(93(141)112-63(32-54-22-16-13-17-23-54)87(135)115-66(97(145)146)34-56-37-99-59-25-19-18-24-58(56)59)46-150-149-45-70-92(140)113-64(35-72(98)123)88(136)114-65-36-73(124)108-69(91(139)110-60(30-47(2)3)83(131)101-41-77(128)118-78(48(4)5)94(142)103-40-75(126)107-67(42-121)90(138)116-70)44-148-147-43-68(109-76(127)38-100-81(129)51(9)104-86(134)62(111-89(65)137)31-53-20-14-12-15-21-53)84(132)102-39-74(125)106-61(33-55-26-28-57(122)29-27-55)85(133)105-52(10)82(130)120-80/h12-29,37,47-52,60-71,78-80,99,121-122H,11,30-36,38-46H2,1-10H3,(H2,98,123)(H,100,129)(H,101,131)(H,102,132)(H,103,142)(H,104,134)(H,105,133)(H,106,125)(H,107,126)(H,108,124)(H,109,127)(H,110,139)(H,111,137)(H,112,141)(H,113,140)(H,114,136)(H,115,135)(H,116,138)(H,117,143)(H,118,128)(H,119,144)(H,120,130)(H,145,146)/t50-,51+,52-,60-,61+,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,78-,79-,80+/m0/s1 |
| InChI Key | TXYRKTDGDMHVHR-POXCZHPVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C97H131N23O26S4 |
| Molecular Weight | 2163.50 g/mol |
| Exact Mass | 2162.8552009 g/mol |
| Topological Polar Surface Area (TPSA) | 849.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -5.56 |
| H-Bond Acceptor | 29 |
| H-Bond Donor | 26 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9454 | 94.54% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4982 | 49.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8153 | 81.53% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9698 | 96.98% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8906 | 89.06% |
| CYP3A4 substrate | + | 0.7537 | 75.37% |
| CYP2C9 substrate | - | 0.7988 | 79.88% |
| CYP2D6 substrate | - | 0.8439 | 84.39% |
| CYP3A4 inhibition | - | 0.6286 | 62.86% |
| CYP2C9 inhibition | - | 0.7649 | 76.49% |
| CYP2C19 inhibition | - | 0.7050 | 70.50% |
| CYP2D6 inhibition | - | 0.8600 | 86.00% |
| CYP1A2 inhibition | - | 0.7956 | 79.56% |
| CYP2C8 inhibition | + | 0.8268 | 82.68% |
| CYP inhibitory promiscuity | - | 0.7210 | 72.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5718 | 57.18% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7734 | 77.34% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7083 | 70.83% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5716 | 57.16% |
| skin sensitisation | - | 0.8511 | 85.11% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9151 | 91.51% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6504 | 65.04% |
| Acute Oral Toxicity (c) | III | 0.5280 | 52.80% |
| Estrogen receptor binding | - | 0.5446 | 54.46% |
| Androgen receptor binding | + | 0.7664 | 76.64% |
| Thyroid receptor binding | + | 0.7995 | 79.95% |
| Glucocorticoid receptor binding | + | 0.8381 | 83.81% |
| Aromatase binding | + | 0.8119 | 81.19% |
| PPAR gamma | + | 0.7570 | 75.70% |
| Honey bee toxicity | - | 0.6146 | 61.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9602 | 96.02% |
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% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 99.70% | 91.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.66% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.53% | 83.82% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.41% | 93.10% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.31% | 97.64% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.70% | 97.23% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.56% | 96.61% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.29% | 90.20% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.20% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 98.20% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.21% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 97.10% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.56% | 95.50% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 95.37% | 99.09% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 95.36% | 96.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.19% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.76% | 98.75% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.67% | 94.45% |
| CHEMBL4071 | P08311 | Cathepsin G | 94.35% | 94.64% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.95% | 91.81% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.88% | 96.90% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.65% | 83.10% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 92.54% | 96.11% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.54% | 95.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.30% | 90.24% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 90.60% | 92.32% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.99% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.73% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.63% | 99.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.39% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.25% | 98.05% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.11% | 88.42% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 88.10% | 96.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.73% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.00% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.79% | 89.00% |
| CHEMBL1801 | P00747 | Plasminogen | 85.28% | 92.44% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.24% | 99.15% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.84% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.44% | 95.83% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.34% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.65% | 90.17% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 83.28% | 88.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.24% | 93.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.13% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.83% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.28% | 100.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.17% | 98.57% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.07% | 92.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.82% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.76% | 99.23% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.35% | 89.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.19% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.98% | 82.86% |
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 | 139591576 |
| LOTUS | LTS0168811 |
| wikiData | Q105267170 |