Unk-D-Phe(3-Cl,4-OMe)-bAib(S)-OMe
| Internal ID | ef80d0f2-48d5-4546-838a-48ec48e497f1 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides > Hybrid glycopeptides |
| IUPAC Name | methyl (2S)-3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(E)-4-[(3R,4R)-4-hydroxy-3-methyl-5-phenyloxolan-2-yl]but-2-enoyl]amino]propanoyl]amino]-2-methylpropanoate |
| SMILES (Canonical) | CC1C(OC(C1O)C2=CC=CC=C2)CC=CC(=O)NC(CC3=CC(=C(C=C3)OC)Cl)C(=O)NCC(C)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H](C(OC1C/C=C/C(=O)N[C@H](CC2=CC(=C(C=C2)OC)Cl)C(=O)NC[C@H](C)C(=O)OC)C3=CC=CC=C3)O |
| InChI | InChI=1S/C30H37ClN2O7/c1-18(30(37)39-4)17-32-29(36)23(16-20-13-14-25(38-3)22(31)15-20)33-26(34)12-8-11-24-19(2)27(35)28(40-24)21-9-6-5-7-10-21/h5-10,12-15,18-19,23-24,27-28,35H,11,16-17H2,1-4H3,(H,32,36)(H,33,34)/b12-8+/t18-,19-,23+,24?,27+,28?/m0/s1 |
| InChI Key | UDONTJXRCICYGH-QERZVVJYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H37ClN2O7 |
| Molecular Weight | 573.10 g/mol |
| Exact Mass | 572.2289292 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9308 | 93.08% |
| Caco-2 | - | 0.8110 | 81.10% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6740 | 67.40% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.8316 | 83.16% |
| OATP1B3 inhibitior | + | 0.9227 | 92.27% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9595 | 95.95% |
| P-glycoprotein inhibitior | + | 0.8427 | 84.27% |
| P-glycoprotein substrate | + | 0.6466 | 64.66% |
| CYP3A4 substrate | + | 0.6962 | 69.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | + | 0.6331 | 63.31% |
| CYP2C9 inhibition | - | 0.7369 | 73.69% |
| CYP2C19 inhibition | - | 0.6440 | 64.40% |
| CYP2D6 inhibition | - | 0.7576 | 75.76% |
| CYP1A2 inhibition | - | 0.7961 | 79.61% |
| CYP2C8 inhibition | + | 0.7813 | 78.13% |
| CYP inhibitory promiscuity | - | 0.5501 | 55.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6849 | 68.49% |
| Carcinogenicity (trinary) | Non-required | 0.4927 | 49.27% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9543 | 95.43% |
| Skin irritation | - | 0.7702 | 77.02% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8781 | 87.81% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5713 | 57.13% |
| skin sensitisation | - | 0.8590 | 85.90% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6797 | 67.97% |
| Acute Oral Toxicity (c) | III | 0.5955 | 59.55% |
| Estrogen receptor binding | + | 0.6882 | 68.82% |
| Androgen receptor binding | + | 0.6890 | 68.90% |
| Thyroid receptor binding | + | 0.5688 | 56.88% |
| Glucocorticoid receptor binding | + | 0.7158 | 71.58% |
| Aromatase binding | - | 0.5297 | 52.97% |
| PPAR gamma | + | 0.7263 | 72.63% |
| Honey bee toxicity | - | 0.7639 | 76.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6049 | 60.49% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 98.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.65% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.55% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.14% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.88% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.51% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.44% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.93% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.46% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.78% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.75% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.29% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.94% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 86.94% | 97.50% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 86.34% | 97.78% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.27% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.92% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.80% | 89.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.29% | 98.75% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.85% | 96.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.37% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.30% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.45% | 90.00% |
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 | 155802352 |
| LOTUS | LTS0191299 |
| wikiData | Q105270453 |