H-DL-xiThr-DL-xiIle-DL-xiThr-DL-Leu-DL-Met-DL-Leu-DL-Arg-DL-Arg-OH
| Internal ID | 781da89d-ff8f-4ae0-bf36-ff4f97d7e691 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(C(C)O)N |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(C(C)O)N |
| InChI | InChI=1S/C43H82N14O11S/c1-10-23(6)32(56-38(64)31(44)24(7)58)39(65)57-33(25(8)59)40(66)55-30(20-22(4)5)37(63)52-27(15-18-69-9)35(61)54-29(19-21(2)3)36(62)51-26(13-11-16-49-42(45)46)34(60)53-28(41(67)68)14-12-17-50-43(47)48/h21-33,58-59H,10-20,44H2,1-9H3,(H,51,62)(H,52,63)(H,53,60)(H,54,61)(H,55,66)(H,56,64)(H,57,65)(H,67,68)(H4,45,46,49)(H4,47,48,50) |
| InChI Key | QELPLTMKIOLGCZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H82N14O11S |
| Molecular Weight | 1003.30 g/mol |
| Exact Mass | 1002.60082066 g/mol |
| Topological Polar Surface Area (TPSA) | 462.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -3.45 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 34 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5815 | 58.15% |
| Caco-2 | - | 0.8620 | 86.20% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5628 | 56.28% |
| OATP2B1 inhibitior | - | 0.7217 | 72.17% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9175 | 91.75% |
| P-glycoprotein inhibitior | + | 0.7400 | 74.00% |
| P-glycoprotein substrate | + | 0.8137 | 81.37% |
| CYP3A4 substrate | + | 0.6401 | 64.01% |
| CYP2C9 substrate | - | 0.5985 | 59.85% |
| CYP2D6 substrate | - | 0.8164 | 81.64% |
| CYP3A4 inhibition | - | 0.9083 | 90.83% |
| CYP2C9 inhibition | - | 0.7917 | 79.17% |
| CYP2C19 inhibition | - | 0.7354 | 73.54% |
| CYP2D6 inhibition | - | 0.8794 | 87.94% |
| CYP1A2 inhibition | - | 0.8125 | 81.25% |
| CYP2C8 inhibition | - | 0.6036 | 60.36% |
| CYP inhibitory promiscuity | - | 0.9875 | 98.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7911 | 79.11% |
| Carcinogenicity (trinary) | Non-required | 0.6498 | 64.98% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.8978 | 89.78% |
| Skin irritation | - | 0.7874 | 78.74% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4489 | 44.89% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8416 | 84.16% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7884 | 78.84% |
| Acute Oral Toxicity (c) | III | 0.6358 | 63.58% |
| Estrogen receptor binding | + | 0.7589 | 75.89% |
| Androgen receptor binding | + | 0.5953 | 59.53% |
| Thyroid receptor binding | + | 0.5437 | 54.37% |
| Glucocorticoid receptor binding | - | 0.4844 | 48.44% |
| Aromatase binding | + | 0.7053 | 70.53% |
| PPAR gamma | + | 0.7396 | 73.96% |
| Honey bee toxicity | - | 0.8552 | 85.52% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.6674 | 66.74% |
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 |
|---|---|---|---|---|
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.95% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.85% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.12% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.63% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.83% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.55% | 90.17% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 94.54% | 98.94% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.14% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.12% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.11% | 96.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 93.04% | 97.88% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.97% | 98.33% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 91.81% | 92.80% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 91.44% | 96.67% |
| CHEMBL204 | P00734 | Thrombin | 91.26% | 96.01% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.91% | 99.35% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.68% | 96.61% |
| CHEMBL3776 | Q14790 | Caspase-8 | 89.17% | 97.06% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.08% | 88.42% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.60% | 95.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.45% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.27% | 95.58% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.89% | 90.20% |
| CHEMBL3308 | P55212 | Caspase-6 | 84.88% | 97.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.32% | 93.10% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 83.95% | 87.16% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.79% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.44% | 96.90% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.24% | 87.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.14% | 92.29% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.82% | 85.31% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 82.34% | 95.52% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.48% | 93.67% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 81.24% | 93.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.85% | 93.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.81% | 98.10% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.29% | 97.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.14% | 97.23% |
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.
| Phytolacca americana |
| PubChem | 163074644 |
| LOTUS | LTS0232334 |
| wikiData | Q105219287 |