Salinipeptin A
| Internal ID | b57982e6-9100-4135-b5b3-a269d9769430 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (2R)-N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-[[(2R)-5-amino-1-[[2-[[(2S)-3-hydroxy-1-[[(Z)-1-[[(2R,3R)-3-methyl-1-[[(2Z,6S,9S,12R)-9-(2-methylpropyl)-5,8,11-trioxo-6-propan-2-yl-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(Z)-2-[[(2R)-1-[(Z)-2-[[(2R)-2-[[(2R)-1-[(Z)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]but-2-enoyl]pyrrolidine-2-carbonyl]amino]but-2-enoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C97H150N24O24S/c1-21-52(13)76(95(143)114-68-48-146-43-40-100-92(140)74(50(9)10)115-86(134)65(44-49(7)8)112-89(68)137)117-84(132)60(24-4)106-88(136)67(47-122)105-73(125)46-101-82(130)63(36-38-71(98)123)111-94(142)77(53(14)22-2)118-93(141)75(51(11)12)116-87(135)66(45-58-32-28-27-29-33-58)113-85(133)64(37-39-72(99)124)110-80(128)55(16)102-78(126)54(15)103-83(131)59(23-3)107-91(139)70-35-31-42-121(70)96(144)61(25-5)108-79(127)56(17)104-90(138)69-34-30-41-120(69)97(145)62(26-6)109-81(129)57(18)119(19)20/h23-29,32-33,40,43,49-57,63-70,74-77,122H,21-22,30-31,34-39,41-42,44-48H2,1-20H3,(H2,98,123)(H2,99,124)(H,100,140)(H,101,130)(H,102,126)(H,103,131)(H,104,138)(H,105,125)(H,106,136)(H,107,139)(H,108,127)(H,109,129)(H,110,128)(H,111,142)(H,112,137)(H,113,133)(H,114,143)(H,115,134)(H,116,135)(H,117,132)(H,118,141)/b43-40-,59-23-,60-24-,61-25-,62-26-/t52-,53-,54-,55-,56-,57+,63-,64-,65+,66+,67+,68+,69-,70-,74+,75+,76-,77-/m1/s1 |
| InChI Key | DRXQHEHUNWJTDH-PQCLXWMJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C97H150N24O24S |
| Molecular Weight | 2068.40 g/mol |
| Exact Mass | 2068.10090776 g/mol |
| Topological Polar Surface Area (TPSA) | 728.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | -3.97 |
| H-Bond Acceptor | 26 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 52 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9080 | 90.80% |
| Caco-2 | - | 0.8598 | 85.98% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5464 | 54.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8157 | 81.57% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9722 | 97.22% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8699 | 86.99% |
| CYP3A4 substrate | + | 0.7562 | 75.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8203 | 82.03% |
| CYP3A4 inhibition | - | 0.7610 | 76.10% |
| CYP2C9 inhibition | - | 0.8763 | 87.63% |
| CYP2C19 inhibition | - | 0.8470 | 84.70% |
| CYP2D6 inhibition | - | 0.9101 | 91.01% |
| CYP1A2 inhibition | - | 0.8591 | 85.91% |
| CYP2C8 inhibition | + | 0.8178 | 81.78% |
| CYP inhibitory promiscuity | - | 0.9644 | 96.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6009 | 60.09% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7550 | 75.50% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7078 | 70.78% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5115 | 51.15% |
| skin sensitisation | - | 0.8471 | 84.71% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7486 | 74.86% |
| Acute Oral Toxicity (c) | III | 0.5718 | 57.18% |
| Estrogen receptor binding | - | 0.5138 | 51.38% |
| Androgen receptor binding | + | 0.7729 | 77.29% |
| Thyroid receptor binding | + | 0.7693 | 76.93% |
| Glucocorticoid receptor binding | + | 0.8381 | 83.81% |
| Aromatase binding | + | 0.8048 | 80.48% |
| PPAR gamma | + | 0.7966 | 79.66% |
| Honey bee toxicity | - | 0.6455 | 64.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8137 | 81.37% |
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 | 99.99% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.85% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.55% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.48% | 89.63% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.98% | 98.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.81% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.76% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.54% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.23% | 97.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 97.74% | 93.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 97.02% | 95.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.79% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.65% | 93.67% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.49% | 88.42% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.46% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.38% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.31% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.55% | 96.47% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.48% | 95.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.39% | 96.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.36% | 82.69% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.20% | 98.24% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.12% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.91% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.19% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.15% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.49% | 96.21% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 92.12% | 96.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.09% | 91.11% |
| CHEMBL4801 | P29466 | Caspase-1 | 91.77% | 96.85% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.71% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.36% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.74% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.26% | 82.38% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.18% | 96.67% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.11% | 90.20% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.83% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.67% | 90.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.66% | 99.35% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.48% | 89.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.30% | 93.10% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 88.35% | 96.03% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 87.26% | 98.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.04% | 93.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.01% | 96.90% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 86.45% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.18% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.16% | 89.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.89% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.72% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.64% | 95.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.92% | 95.83% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.73% | 99.18% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.46% | 96.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.30% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.87% | 91.81% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.23% | 100.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 81.95% | 93.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.92% | 97.50% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 81.61% | 95.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.01% | 98.75% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.98% | 96.11% |
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 | 146682333 |
| LOTUS | LTS0214595 |
| wikiData | Q104987702 |