deamino-hLeu-DL-Val-DL-xiThr-DL-Val-DL-Val-DL-Pro-DL-Orn-DL-xiIle-DL-xiThr-DL-xiIle-DL-Val-DL-Phe-Abu(2,3-dehydro)-DL-Val-OH
| Internal ID | 404710de-db00-45f9-a7f0-ed7acf021f24 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[1-[2-[[2-[[3-hydroxy-2-[[3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]but-2-enoylamino]-3-methylbutanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(=CC)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)CCCC(C)C |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(=CC)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)CCCC(C)C |
| InChI | InChI=1S/C75H126N14O17/c1-20-44(16)59(71(101)88-62(47(19)91)73(103)86-60(45(17)21-2)70(100)81-55(40(8)9)67(97)79-51(37-48-30-24-23-25-31-48)65(95)77-49(22-3)63(93)84-58(43(14)15)75(105)106)85-64(94)50(32-27-35-76)78-66(96)52-33-28-36-89(52)74(104)57(42(12)13)83-69(99)56(41(10)11)82-72(102)61(46(18)90)87-68(98)54(39(6)7)80-53(92)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90-91H,20-21,26-29,32-37,76H2,1-19H3,(H,77,95)(H,78,96)(H,79,97)(H,80,92)(H,81,100)(H,82,102)(H,83,99)(H,84,93)(H,85,94)(H,86,103)(H,87,98)(H,88,101)(H,105,106) |
| InChI Key | SBYGJMHJIUKOGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C75H126N14O17 |
| Molecular Weight | 1495.90 g/mol |
| Exact Mass | 1494.94253861 g/mol |
| Topological Polar Surface Area (TPSA) | 473.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 45 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7291 | 72.91% |
| Caco-2 | - | 0.8622 | 86.22% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5756 | 57.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8480 | 84.80% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9758 | 97.58% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8550 | 85.50% |
| CYP3A4 substrate | + | 0.7173 | 71.73% |
| CYP2C9 substrate | + | 0.6035 | 60.35% |
| CYP2D6 substrate | - | 0.8350 | 83.50% |
| CYP3A4 inhibition | - | 0.6678 | 66.78% |
| CYP2C9 inhibition | - | 0.8447 | 84.47% |
| CYP2C19 inhibition | - | 0.7711 | 77.11% |
| CYP2D6 inhibition | - | 0.9015 | 90.15% |
| CYP1A2 inhibition | - | 0.8285 | 82.85% |
| CYP2C8 inhibition | + | 0.6327 | 63.27% |
| CYP inhibitory promiscuity | - | 0.8784 | 87.84% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6016 | 60.16% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7772 | 77.72% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7119 | 71.19% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5657 | 56.57% |
| skin sensitisation | - | 0.8656 | 86.56% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7188 | 71.88% |
| Acute Oral Toxicity (c) | III | 0.6374 | 63.74% |
| Estrogen receptor binding | + | 0.6352 | 63.52% |
| Androgen receptor binding | + | 0.6817 | 68.17% |
| Thyroid receptor binding | + | 0.6664 | 66.64% |
| Glucocorticoid receptor binding | + | 0.7661 | 76.61% |
| Aromatase binding | + | 0.7404 | 74.04% |
| PPAR gamma | + | 0.7574 | 75.74% |
| Honey bee toxicity | - | 0.8014 | 80.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8900 | 89.00% |
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 | 99.92% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.72% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.26% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.24% | 90.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.74% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.86% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 96.85% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.56% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.01% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.61% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.25% | 98.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.03% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.54% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.72% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.50% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.39% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.38% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.11% | 96.47% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.87% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.84% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.80% | 90.71% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.26% | 96.67% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.08% | 97.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.84% | 93.18% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.42% | 98.10% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.11% | 90.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.68% | 91.19% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 86.88% | 92.22% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.44% | 82.38% |
| CHEMBL5028 | O14672 | ADAM10 | 85.83% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.67% | 95.89% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.66% | 88.42% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.65% | 95.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 85.38% | 98.94% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 84.72% | 97.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.48% | 97.21% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 84.22% | 98.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.94% | 82.69% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.90% | 95.52% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.80% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.39% | 94.66% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.95% | 99.18% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.78% | 96.37% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.54% | 96.03% |
| CHEMBL4801 | P29466 | Caspase-1 | 80.23% | 96.85% |
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 | 73110102 |
| LOTUS | LTS0179098 |
| wikiData | Q105249786 |