[D-Asp3,Mser7]MC-HtyR
| Internal ID | 2c19a2df-fe9a-4961-8337-392b716b7e62 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | CC1C(NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CCC(NC1=O)C(=O)O)C)CO)C)CCC2=CC=C(C=C2)O)C(=O)O)CCCN=C(N)N)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CO)C)CCC2=CC=C(C=C2)O)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C |
| InChI | InChI=1S/C52H74N10O14/c1-29(25-30(2)42(76-6)26-34-11-8-7-9-12-34)14-20-36-31(3)45(67)60-39(50(72)73)22-23-44(66)62(5)41(28-63)49(71)56-32(4)46(68)59-38(21-17-33-15-18-35(64)19-16-33)48(70)61-40(51(74)75)27-43(65)57-37(47(69)58-36)13-10-24-55-52(53)54/h7-9,11-12,14-16,18-20,25,30-32,36-42,63-64H,10,13,17,21-24,26-28H2,1-6H3,(H,56,71)(H,57,65)(H,58,69)(H,59,68)(H,60,67)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-14+,29-25+/t30-,31-,32+,36-,37-,38-,39+,40+,41-,42-/m0/s1 |
| InChI Key | ULIJDDFJIHXKGH-RPENZYNSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H74N10O14 |
| Molecular Weight | 1063.20 g/mol |
| Exact Mass | 1062.53859707 g/mol |
| Topological Polar Surface Area (TPSA) | 384.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | -0.49 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 17 |
| DTXSID001334747 |
![2D Structure of [D-Asp3,Mser7]MC-HtyR](https://plantaedb.com/storage/docs/compounds/2023/11/d-asp3mser7mc-htyr.jpg "2D Structure of [D-Asp3,Mser7]MC-HtyR")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6091 | 60.91% |
| Caco-2 | - | 0.8669 | 86.69% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6381 | 63.81% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8013 | 80.13% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9186 | 91.86% |
| P-glycoprotein inhibitior | + | 0.7458 | 74.58% |
| P-glycoprotein substrate | + | 0.8825 | 88.25% |
| CYP3A4 substrate | + | 0.7435 | 74.35% |
| CYP2C9 substrate | - | 0.8104 | 81.04% |
| CYP2D6 substrate | - | 0.8544 | 85.44% |
| CYP3A4 inhibition | - | 0.7851 | 78.51% |
| CYP2C9 inhibition | - | 0.7448 | 74.48% |
| CYP2C19 inhibition | - | 0.7551 | 75.51% |
| CYP2D6 inhibition | - | 0.8815 | 88.15% |
| CYP1A2 inhibition | - | 0.7647 | 76.47% |
| CYP2C8 inhibition | + | 0.8042 | 80.42% |
| CYP inhibitory promiscuity | - | 0.9436 | 94.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5829 | 58.29% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8996 | 89.96% |
| Skin irritation | - | 0.7639 | 76.39% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7176 | 71.76% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8450 | 84.50% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7866 | 78.66% |
| Acute Oral Toxicity (c) | III | 0.4884 | 48.84% |
| Estrogen receptor binding | + | 0.7462 | 74.62% |
| Androgen receptor binding | + | 0.7513 | 75.13% |
| Thyroid receptor binding | + | 0.6467 | 64.67% |
| Glucocorticoid receptor binding | + | 0.6914 | 69.14% |
| Aromatase binding | + | 0.6484 | 64.84% |
| PPAR gamma | + | 0.7994 | 79.94% |
| Honey bee toxicity | - | 0.6814 | 68.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7652 | 76.52% |
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 | 99.86% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.85% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.58% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.86% | 93.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.77% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.69% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.41% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.37% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.81% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.20% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.04% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.69% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.78% | 97.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.73% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.52% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.39% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.94% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.81% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.60% | 97.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.52% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.43% | 98.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.22% | 95.93% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.31% | 99.35% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.19% | 97.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.15% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683868 |
| LOTUS | LTS0163282 |
| wikiData | Q104246702 |