Sarpeptin A
| Internal ID | c92567b5-8617-4e48-a794-8d7a4cf5c870 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (3R)-4-amino-3-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-3-hydroxy-2-[[2-[[2-[[(2E,4Z)-8-methylnona-2,4-dienoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-oxobutanoic acid |
| SMILES (Canonical) | CC(C)CCC=CC=CC(=O)NCC(=O)NCC(=O)NC(C(C(=O)O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C(C(=O)O)O)C(=O)N |
| SMILES (Isomeric) | C[C@H]([C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C(=O)O)O)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](C(C(=O)O)O)NC(=O)CNC(=O)CNC(=O)/C=C/C=C\CCC(C)C)O |
| InChI | InChI=1S/C41H60N8O16/c1-20(2)10-8-6-7-9-11-27(52)43-18-28(53)44-19-29(54)47-32(34(56)41(64)65)39(61)46-26(17-23-12-14-24(51)15-13-23)37(59)48-30(22(5)50)38(60)45-25(16-21(3)4)36(58)49-31(35(42)57)33(55)40(62)63/h6-7,9,11-15,20-22,25-26,30-34,50-51,55-56H,8,10,16-19H2,1-5H3,(H2,42,57)(H,43,52)(H,44,53)(H,45,60)(H,46,61)(H,47,54)(H,48,59)(H,49,58)(H,62,63)(H,64,65)/b7-6-,11-9+/t22-,25-,26+,30+,31-,32+,33?,34?/m1/s1 |
| InChI Key | OBKDDXMENXGSOG-JTKIAESISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H60N8O16 |
| Molecular Weight | 921.00 g/mol |
| Exact Mass | 920.41272786 g/mol |
| Topological Polar Surface Area (TPSA) | 402.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -4.06 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8152 | 81.52% |
| Caco-2 | - | 0.8697 | 86.97% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5737 | 57.37% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7782 | 77.82% |
| P-glycoprotein inhibitior | + | 0.7387 | 73.87% |
| P-glycoprotein substrate | + | 0.8358 | 83.58% |
| CYP3A4 substrate | + | 0.6802 | 68.02% |
| CYP2C9 substrate | - | 0.5868 | 58.68% |
| CYP2D6 substrate | - | 0.8665 | 86.65% |
| CYP3A4 inhibition | - | 0.8898 | 88.98% |
| CYP2C9 inhibition | - | 0.9053 | 90.53% |
| CYP2C19 inhibition | - | 0.8352 | 83.52% |
| CYP2D6 inhibition | - | 0.8758 | 87.58% |
| CYP1A2 inhibition | - | 0.9205 | 92.05% |
| CYP2C8 inhibition | + | 0.6492 | 64.92% |
| CYP inhibitory promiscuity | - | 0.9729 | 97.29% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.6498 | 64.98% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9019 | 90.19% |
| Skin irritation | - | 0.7826 | 78.26% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.7152 | 71.52% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7298 | 72.98% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8629 | 86.29% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8201 | 82.01% |
| Acute Oral Toxicity (c) | III | 0.7308 | 73.08% |
| Estrogen receptor binding | + | 0.7975 | 79.75% |
| Androgen receptor binding | + | 0.7545 | 75.45% |
| Thyroid receptor binding | + | 0.5577 | 55.77% |
| Glucocorticoid receptor binding | - | 0.4847 | 48.47% |
| Aromatase binding | + | 0.5426 | 54.26% |
| PPAR gamma | + | 0.7589 | 75.89% |
| Honey bee toxicity | - | 0.8366 | 83.66% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7716 | 77.16% |
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 | 99.84% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.75% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.96% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.36% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.26% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.39% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.35% | 83.82% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.89% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.58% | 90.20% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.36% | 93.10% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.00% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.34% | 99.35% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.19% | 97.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.02% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.88% | 92.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.49% | 96.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 91.16% | 91.23% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.78% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.37% | 90.71% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.26% | 96.67% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.75% | 96.37% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.58% | 98.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.52% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.34% | 89.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.27% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.70% | 97.21% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.47% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.27% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.79% | 93.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 82.73% | 96.67% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 81.74% | 98.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.57% | 95.89% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.93% | 98.35% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.72% | 85.00% |
| CHEMBL2163183 | Q9NXA8 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 80.35% | 96.53% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.34% | 89.50% |
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.
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| There are no matching plants. |
| PubChem | 145721067 |
| LOTUS | LTS0051170 |
| wikiData | Q105189038 |