(D-Asp3,Dha7)MC-LY
| Internal ID | fbfd0c87-a33f-44c1-b6a9-fef2c58f3047 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-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/C50H67N7O13/c1-27(2)22-38-47(64)57-40(50(68)69)26-43(60)53-39(24-34-15-17-35(58)18-16-34)48(65)54-36(19-14-28(3)23-29(4)41(70-8)25-33-12-10-9-11-13-33)30(5)44(61)55-37(49(66)67)20-21-42(59)51-31(6)45(62)52-32(7)46(63)56-38/h9-19,23,27,29-30,32,36-41,58H,6,20-22,24-26H2,1-5,7-8H3,(H,51,59)(H,52,62)(H,53,60)(H,54,65)(H,55,61)(H,56,63)(H,57,64)(H,66,67)(H,68,69)/b19-14+,28-23+/t29-,30-,32+,36-,37+,38-,39-,40+,41-/m0/s1 |
| InChI Key | XUJFVYZYMHMSRZ-CANMJJLKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C50H67N7O13 |
| Molecular Weight | 974.10 g/mol |
| Exact Mass | 973.47968522 g/mol |
| Topological Polar Surface Area (TPSA) | 308.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 13 |
| (D-Asp3,Dha7)MC-LY |
| RefChem:210330 |
| 15-(4-hydroxybenzyl)-8-isobutyl-18-((1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid |
| NS00114426 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8549 | 85.49% |
| Caco-2 | - | 0.8662 | 86.62% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7921 | 79.21% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8115 | 81.15% |
| OATP1B3 inhibitior | + | 0.9003 | 90.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8789 | 87.89% |
| BSEP inhibitior | + | 0.9382 | 93.82% |
| P-glycoprotein inhibitior | + | 0.7492 | 74.92% |
| P-glycoprotein substrate | + | 0.8489 | 84.89% |
| CYP3A4 substrate | + | 0.7336 | 73.36% |
| CYP2C9 substrate | + | 0.5841 | 58.41% |
| CYP2D6 substrate | - | 0.8672 | 86.72% |
| CYP3A4 inhibition | + | 0.6687 | 66.87% |
| CYP2C9 inhibition | - | 0.7332 | 73.32% |
| CYP2C19 inhibition | - | 0.6811 | 68.11% |
| CYP2D6 inhibition | - | 0.9016 | 90.16% |
| CYP1A2 inhibition | - | 0.8584 | 85.84% |
| CYP2C8 inhibition | + | 0.8040 | 80.40% |
| CYP inhibitory promiscuity | - | 0.5868 | 58.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.6342 | 63.42% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9030 | 90.30% |
| Skin irritation | - | 0.7804 | 78.04% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7262 | 72.62% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5486 | 54.86% |
| skin sensitisation | - | 0.8619 | 86.19% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7127 | 71.27% |
| Acute Oral Toxicity (c) | III | 0.6095 | 60.95% |
| Estrogen receptor binding | + | 0.8019 | 80.19% |
| Androgen receptor binding | + | 0.7570 | 75.70% |
| Thyroid receptor binding | + | 0.5932 | 59.32% |
| Glucocorticoid receptor binding | + | 0.6096 | 60.96% |
| Aromatase binding | + | 0.5826 | 58.26% |
| PPAR gamma | + | 0.7841 | 78.41% |
| Honey bee toxicity | - | 0.6333 | 63.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9805 | 98.05% |
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 | 99.54% | 83.82% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 98.15% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.95% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.53% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.12% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.36% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.89% | 95.50% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.64% | 90.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.37% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.30% | 97.64% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 93.30% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.72% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.12% | 90.20% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.35% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.24% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.16% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.12% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.89% | 97.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.84% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.53% | 97.09% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.06% | 89.44% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.25% | 91.19% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.10% | 88.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.64% | 98.75% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 82.99% | 91.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.77% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.59% | 94.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.12% | 85.31% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.91% | 93.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.88% | 93.67% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.61% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.47% | 90.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.23% | 96.61% |
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 | 155802427 |
| LOTUS | LTS0223302 |
| wikiData | Q104246582 |