MC-LBu
| Internal ID | d3d19b04-4147-4e5d-af05-423f97ebc1d2 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-ethyl-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/C47H69N7O12/c1-12-33-44(60)50-34(19-18-26(4)23-27(5)37(66-11)24-32-16-14-13-15-17-32)28(6)40(56)51-35(46(62)63)20-21-38(55)54(10)31(9)43(59)48-30(8)42(58)52-36(22-25(2)3)45(61)53-39(47(64)65)29(7)41(57)49-33/h13-19,23,25,27-30,33-37,39H,9,12,20-22,24H2,1-8,10-11H3,(H,48,59)(H,49,57)(H,50,60)(H,51,56)(H,52,58)(H,53,61)(H,62,63)(H,64,65)/b19-18+,26-23+/t27-,28-,29-,30+,33-,34-,35+,36-,37-,39+/m0/s1 |
| InChI Key | XPANWVSGPFXZCM-GZGPOYOASA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C47H69N7O12 |
| Molecular Weight | 924.10 g/mol |
| Exact Mass | 923.50042066 g/mol |
| Topological Polar Surface Area (TPSA) | 279.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6604 | 66.04% |
| Caco-2 | - | 0.8644 | 86.44% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6654 | 66.54% |
| OATP2B1 inhibitior | - | 0.5762 | 57.62% |
| OATP1B1 inhibitior | + | 0.8245 | 82.45% |
| OATP1B3 inhibitior | + | 0.8966 | 89.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8890 | 88.90% |
| BSEP inhibitior | + | 0.8994 | 89.94% |
| P-glycoprotein inhibitior | + | 0.7489 | 74.89% |
| P-glycoprotein substrate | + | 0.8392 | 83.92% |
| CYP3A4 substrate | + | 0.7238 | 72.38% |
| CYP2C9 substrate | + | 0.5710 | 57.10% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | + | 0.7099 | 70.99% |
| CYP2C9 inhibition | - | 0.7127 | 71.27% |
| CYP2C19 inhibition | - | 0.6870 | 68.70% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | - | 0.7941 | 79.41% |
| CYP2C8 inhibition | + | 0.7255 | 72.55% |
| CYP inhibitory promiscuity | - | 0.7587 | 75.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6153 | 61.53% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9044 | 90.44% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6707 | 67.07% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5889 | 58.89% |
| skin sensitisation | - | 0.8508 | 85.08% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8800 | 88.00% |
| Acute Oral Toxicity (c) | III | 0.5311 | 53.11% |
| Estrogen receptor binding | + | 0.8019 | 80.19% |
| Androgen receptor binding | + | 0.7307 | 73.07% |
| Thyroid receptor binding | + | 0.5903 | 59.03% |
| Glucocorticoid receptor binding | + | 0.6438 | 64.38% |
| Aromatase binding | + | 0.5894 | 58.94% |
| PPAR gamma | + | 0.7809 | 78.09% |
| Honey bee toxicity | - | 0.6840 | 68.40% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9271 | 92.71% |
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 | 99.81% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.77% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.25% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.32% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.63% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.17% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.97% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.82% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.18% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.02% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.97% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.81% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.79% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.01% | 95.89% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.69% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.11% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.95% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.66% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.63% | 90.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.59% | 96.47% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.42% | 97.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.99% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.24% | 85.14% |
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 | 146683898 |
| LOTUS | LTS0183946 |
| wikiData | Q104246559 |