Salinipeptin B
| Internal ID | a55d6fad-6706-45fd-a7ea-813e74c7b546 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (2S)-1-[[(Z)-1-[(2R)-2-[[(2R)-1-[[(Z)-1-[(2R)-2-[[(Z)-1-[[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(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]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]amino]-N,N-dimethyl-1-oxopropan-2-amine oxide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C97H150N24O25S/c1-21-52(13)76(95(143)114-68-48-147-43-40-100-92(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)70-35-31-42-120(70)96(144)61(25-5)108-79(127)56(17)104-90(138)69-34-30-41-119(69)97(145)62(26-6)109-81(129)57(18)121(19,20)146/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 | FFDBCIHUUBZMLG-PQCLXWMJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C97H150N24O25S |
| Molecular Weight | 2084.40 g/mol |
| Exact Mass | 2084.0958224 g/mol |
| Topological Polar Surface Area (TPSA) | 743.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -3.96 |
| H-Bond Acceptor | 26 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 52 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5390 | 53.90% |
| Caco-2 | - | 0.8600 | 86.00% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4152 | 41.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8175 | 81.75% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9711 | 97.11% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8699 | 86.99% |
| CYP3A4 substrate | + | 0.7544 | 75.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | - | 0.6699 | 66.99% |
| CYP2C9 inhibition | - | 0.7913 | 79.13% |
| CYP2C19 inhibition | - | 0.7326 | 73.26% |
| CYP2D6 inhibition | - | 0.8799 | 87.99% |
| CYP1A2 inhibition | - | 0.7945 | 79.45% |
| CYP2C8 inhibition | + | 0.8277 | 82.77% |
| CYP inhibitory promiscuity | - | 0.9748 | 97.48% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5112 | 51.12% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7523 | 75.23% |
| Skin corrosion | - | 0.9113 | 91.13% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7055 | 70.55% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5332 | 53.32% |
| skin sensitisation | - | 0.8253 | 82.53% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7477 | 74.77% |
| Acute Oral Toxicity (c) | III | 0.5676 | 56.76% |
| Estrogen receptor binding | - | 0.5208 | 52.08% |
| Androgen receptor binding | + | 0.7741 | 77.41% |
| Thyroid receptor binding | + | 0.7841 | 78.41% |
| Glucocorticoid receptor binding | + | 0.8413 | 84.13% |
| Aromatase binding | + | 0.8122 | 81.22% |
| PPAR gamma | + | 0.8013 | 80.13% |
| Honey bee toxicity | - | 0.6481 | 64.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8834 | 88.34% |
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 | 99.88% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.84% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.03% | 90.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.84% | 97.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.72% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.67% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.04% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.27% | 82.69% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.85% | 88.42% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.67% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.61% | 93.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 96.26% | 95.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.15% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.00% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.39% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.36% | 97.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.81% | 93.67% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.67% | 98.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.55% | 96.47% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.51% | 95.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 94.19% | 96.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.91% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.81% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.36% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.79% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.86% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.44% | 90.71% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.20% | 89.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.08% | 96.67% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.85% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.25% | 94.45% |
| CHEMBL4801 | P29466 | Caspase-1 | 89.63% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.39% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 89.35% | 96.03% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.94% | 90.20% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.69% | 82.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.26% | 93.03% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 88.22% | 96.67% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.11% | 99.18% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.12% | 96.90% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 86.43% | 98.94% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.72% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.70% | 89.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.67% | 96.76% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.66% | 91.81% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.15% | 93.10% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.41% | 95.83% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.89% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.59% | 90.08% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.53% | 98.05% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 83.46% | 96.11% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 82.01% | 82.50% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 81.99% | 83.14% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 81.14% | 98.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.06% | 98.75% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 80.93% | 95.52% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.77% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.74% | 96.25% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.23% | 99.35% |
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 | 146682334 |
| LOTUS | LTS0145771 |
| wikiData | Q104994359 |