[D-Asp(3)]MC-(H4)YR
| Internal ID | e76a0e2f-8af6-42d8-886b-ffd74d942a85 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-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(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC2CCC(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(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)C[C@@H]2CC[C@H](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/C51H74N10O13/c1-28(24-29(2)41(74-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(65)58-38(49(70)71)21-22-43(64)61(6)32(5)46(67)55-31(4)45(66)59-39(25-34-16-18-35(62)19-17-34)48(69)60-40(50(72)73)27-42(63)56-37(47(68)57-36)14-11-23-54-51(52)53/h8-10,12-13,15-16,18,20,24,29-31,34-41,62H,5,11,14,17,19,21-23,25-27H2,1-4,6-7H3,(H,55,67)(H,56,63)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+/t29-,30-,31+,34-,35-,36-,37-,38+,39-,40+,41-/m0/s1 |
| InChI Key | JAXVACFEWWEOKE-NMOCKCCNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H74N10O13 |
| Molecular Weight | 1035.20 g/mol |
| Exact Mass | 1034.54368245 g/mol |
| Topological Polar Surface Area (TPSA) | 363.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.04 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 15 |
| DTXSID401335535 |
![2D Structure of [D-Asp(3)]MC-(H4)YR](https://plantaedb.com/storage/docs/compounds/2023/11/d-asp3mc-h4yr.jpg "2D Structure of [D-Asp(3)]MC-(H4)YR")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5983 | 59.83% |
| Caco-2 | - | 0.8665 | 86.65% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7399 | 73.99% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8029 | 80.29% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9019 | 90.19% |
| P-glycoprotein inhibitior | + | 0.7448 | 74.48% |
| P-glycoprotein substrate | + | 0.8655 | 86.55% |
| CYP3A4 substrate | + | 0.7464 | 74.64% |
| CYP2C9 substrate | - | 0.8065 | 80.65% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | - | 0.7857 | 78.57% |
| CYP2C9 inhibition | - | 0.7242 | 72.42% |
| CYP2C19 inhibition | - | 0.7529 | 75.29% |
| CYP2D6 inhibition | - | 0.8797 | 87.97% |
| CYP1A2 inhibition | - | 0.7493 | 74.93% |
| CYP2C8 inhibition | + | 0.8002 | 80.02% |
| CYP inhibitory promiscuity | - | 0.9287 | 92.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5965 | 59.65% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.8998 | 89.98% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | - | 0.6028 | 60.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7088 | 70.88% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5764 | 57.64% |
| skin sensitisation | - | 0.8396 | 83.96% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7961 | 79.61% |
| Acute Oral Toxicity (c) | I | 0.4660 | 46.60% |
| Estrogen receptor binding | + | 0.7223 | 72.23% |
| Androgen receptor binding | + | 0.7413 | 74.13% |
| Thyroid receptor binding | + | 0.6596 | 65.96% |
| Glucocorticoid receptor binding | + | 0.7071 | 70.71% |
| Aromatase binding | + | 0.6658 | 66.58% |
| PPAR gamma | + | 0.7912 | 79.12% |
| Honey bee toxicity | - | 0.6475 | 64.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9316 | 93.16% |
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 | 99.93% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.55% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.98% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.92% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.63% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.08% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.95% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.04% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.72% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.30% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.93% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.48% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.05% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.51% | 93.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.24% | 93.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.13% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.65% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.92% | 98.75% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 83.71% | 99.52% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.21% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.94% | 90.20% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.59% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 155802127 |
| LOTUS | LTS0004085 |
| wikiData | Q104246658 |