(Gly1,D-Asp3)MC-RHar
| Internal ID | 0b12f0d1-bb9e-4ce9-9db9-9f6bb5623769 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (8S,11R,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,19-dimethyl-2-methylidene-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/C48H73N13O12/c1-27(23-28(2)37(73-6)24-31-13-8-7-9-14-31)17-18-32-29(3)41(65)59-35(45(69)70)19-20-40(64)61(5)30(4)42(66)55-26-39(63)57-34(16-12-22-54-48(51)52)44(68)60-36(46(71)72)25-38(62)56-33(43(67)58-32)15-10-11-21-53-47(49)50/h7-9,13-14,17-18,23,28-29,32-37H,4,10-12,15-16,19-22,24-26H2,1-3,5-6H3,(H,55,66)(H,56,62)(H,57,63)(H,58,67)(H,59,65)(H,60,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,27-23+/t28-,29-,32-,33-,34-,35+,36+,37-/m0/s1 |
| InChI Key | OFONZIYCWCBBSK-QTEMMPDJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C48H73N13O12 |
| Molecular Weight | 1024.20 g/mol |
| Exact Mass | 1023.55016481 g/mol |
| Topological Polar Surface Area (TPSA) | 408.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -1.62 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 18 |
| DTXSID501047288 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6310 | 63.10% |
| Caco-2 | - | 0.8630 | 86.30% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7109 | 71.09% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8219 | 82.19% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8961 | 89.61% |
| P-glycoprotein inhibitior | + | 0.7458 | 74.58% |
| P-glycoprotein substrate | + | 0.8703 | 87.03% |
| CYP3A4 substrate | + | 0.7350 | 73.50% |
| CYP2C9 substrate | + | 0.5767 | 57.67% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.9167 | 91.67% |
| CYP2C9 inhibition | - | 0.7455 | 74.55% |
| CYP2C19 inhibition | - | 0.7849 | 78.49% |
| CYP2D6 inhibition | - | 0.8870 | 88.70% |
| CYP1A2 inhibition | - | 0.7535 | 75.35% |
| CYP2C8 inhibition | + | 0.7502 | 75.02% |
| CYP inhibitory promiscuity | - | 0.9651 | 96.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5905 | 59.05% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.8997 | 89.97% |
| Skin irritation | - | 0.7569 | 75.69% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6488 | 64.88% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8374 | 83.74% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7594 | 75.94% |
| Acute Oral Toxicity (c) | I | 0.4198 | 41.98% |
| Estrogen receptor binding | + | 0.7206 | 72.06% |
| Androgen receptor binding | + | 0.7089 | 70.89% |
| Thyroid receptor binding | + | 0.6282 | 62.82% |
| Glucocorticoid receptor binding | + | 0.6154 | 61.54% |
| Aromatase binding | + | 0.6991 | 69.91% |
| PPAR gamma | + | 0.7367 | 73.67% |
| Honey bee toxicity | - | 0.6768 | 67.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7871 | 78.71% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.99% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.72% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.99% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.10% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.41% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.37% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.53% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.05% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.69% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.97% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.89% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.71% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.71% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.59% | 93.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.99% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.98% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.89% | 90.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.05% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.47% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.09% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.79% | 89.00% |
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 | 146683837 |
| LOTUS | LTS0205913 |
| wikiData | Q105191323 |