MC-LHar
| Internal ID | 2f272404-390f-47d6-8da4-fc3a5a1d935b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H76N10O12/c1-27(2)24-38-47(67)59-41(49(70)71)31(6)43(63)56-36(18-14-15-23-53-50(51)52)46(66)55-35(20-19-28(3)25-29(4)39(72-10)26-34-16-12-11-13-17-34)30(5)42(62)57-37(48(68)69)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h11-13,16-17,19-20,25,27,29-32,35-39,41H,8,14-15,18,21-24,26H2,1-7,9-10H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-25+/t29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1 |
| InChI Key | HMGQXYULLUEIPT-AFQNMZSJSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C50H76N10O12 |
| Molecular Weight | 1009.20 g/mol |
| Exact Mass | 1008.56441790 g/mol |
| Topological Polar Surface Area (TPSA) | 343.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.01 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 16 |
| DTXSID401335242 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5289 | 52.89% |
| Caco-2 | - | 0.8639 | 86.39% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6539 | 65.39% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.8189 | 81.89% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8907 | 89.07% |
| P-glycoprotein inhibitior | + | 0.7456 | 74.56% |
| P-glycoprotein substrate | + | 0.8694 | 86.94% |
| CYP3A4 substrate | + | 0.7389 | 73.89% |
| CYP2C9 substrate | + | 0.5767 | 57.67% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.8120 | 81.20% |
| CYP2C9 inhibition | - | 0.7327 | 73.27% |
| CYP2C19 inhibition | - | 0.7215 | 72.15% |
| CYP2D6 inhibition | - | 0.8900 | 89.00% |
| CYP1A2 inhibition | - | 0.7490 | 74.90% |
| CYP2C8 inhibition | + | 0.7738 | 77.38% |
| CYP inhibitory promiscuity | - | 0.9517 | 95.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6090 | 60.90% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9006 | 90.06% |
| Skin irritation | - | 0.7590 | 75.90% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6888 | 68.88% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6014 | 60.14% |
| skin sensitisation | - | 0.8307 | 83.07% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7581 | 75.81% |
| Acute Oral Toxicity (c) | I | 0.7521 | 75.21% |
| Estrogen receptor binding | + | 0.7490 | 74.90% |
| Androgen receptor binding | + | 0.7390 | 73.90% |
| Thyroid receptor binding | + | 0.6460 | 64.60% |
| Glucocorticoid receptor binding | + | 0.6673 | 66.73% |
| Aromatase binding | + | 0.6436 | 64.36% |
| PPAR gamma | + | 0.8022 | 80.22% |
| Honey bee toxicity | - | 0.6622 | 66.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9274 | 92.74% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.99% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.48% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.40% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.31% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.78% | 86.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.72% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.37% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.97% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.38% | 91.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.09% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.57% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.81% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.82% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.41% | 90.20% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.11% | 93.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.41% | 97.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.39% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.79% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.71% | 98.75% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 81.35% | 99.52% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.30% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683854 |
| LOTUS | LTS0105994 |
| wikiData | Q104246617 |