cyclo-(Pro1-Trp-Leu-Thr-Pro2-Gly-Phe)
| Internal ID | 4a0aee19-6022-45eb-bfdd-18b36e7d84a4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3S,9S,15S,18S,21S,24S)-3-benzyl-15-[(1R)-1-hydroxyethyl]-21-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H54N8O8/c1-24(2)19-30-38(54)48-36(25(3)51)42(58)50-18-9-15-33(50)39(55)44-23-35(52)45-32(20-26-11-5-4-6-12-26)41(57)49-17-10-16-34(49)40(56)47-31(37(53)46-30)21-27-22-43-29-14-8-7-13-28(27)29/h4-8,11-14,22,24-25,30-34,36,43,51H,9-10,15-21,23H2,1-3H3,(H,44,55)(H,45,52)(H,46,53)(H,47,56)(H,48,54)/t25-,30+,31+,32+,33+,34+,36+/m1/s1 |
| InChI Key | GAMOBFCKXWLTIY-SKOSDCFOSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C42H54N8O8 |
| Molecular Weight | 798.90 g/mol |
| Exact Mass | 798.40646071 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9243 | 92.43% |
| Caco-2 | - | 0.8874 | 88.74% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7318 | 73.18% |
| OATP2B1 inhibitior | + | 0.5522 | 55.22% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.8868 | 88.68% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9806 | 98.06% |
| P-glycoprotein inhibitior | + | 0.7735 | 77.35% |
| P-glycoprotein substrate | + | 0.8559 | 85.59% |
| CYP3A4 substrate | + | 0.7031 | 70.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7769 | 77.69% |
| CYP3A4 inhibition | - | 0.6145 | 61.45% |
| CYP2C9 inhibition | - | 0.8218 | 82.18% |
| CYP2C19 inhibition | - | 0.7962 | 79.62% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | - | 0.9443 | 94.43% |
| CYP2C8 inhibition | + | 0.4630 | 46.30% |
| CYP inhibitory promiscuity | - | 0.8159 | 81.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6079 | 60.79% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9272 | 92.72% |
| Skin irritation | - | 0.8014 | 80.14% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6498 | 64.98% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5807 | 58.07% |
| skin sensitisation | - | 0.9144 | 91.44% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6521 | 65.21% |
| Acute Oral Toxicity (c) | III | 0.6381 | 63.81% |
| Estrogen receptor binding | + | 0.8175 | 81.75% |
| Androgen receptor binding | + | 0.5929 | 59.29% |
| Thyroid receptor binding | + | 0.5952 | 59.52% |
| Glucocorticoid receptor binding | + | 0.6224 | 62.24% |
| Aromatase binding | + | 0.6111 | 61.11% |
| PPAR gamma | + | 0.7802 | 78.02% |
| Honey bee toxicity | - | 0.8030 | 80.30% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7482 | 74.82% |
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 | 99.82% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.39% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.36% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.06% | 97.64% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.49% | 96.31% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.10% | 92.97% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.82% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.74% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.45% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.31% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.35% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.29% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.15% | 99.18% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 89.10% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.31% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.93% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.81% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.75% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.92% | 92.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.43% | 93.03% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.95% | 96.39% |
| CHEMBL4071 | P08311 | Cathepsin G | 85.36% | 94.64% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.87% | 83.10% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.79% | 95.51% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.41% | 93.99% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.06% | 92.12% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.86% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.63% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.38% | 97.14% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 82.10% | 91.43% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.77% | 96.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.32% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44559452 |
| LOTUS | LTS0028433 |
| wikiData | Q105005475 |