Pteratide III
| Internal ID | 91e8d345-ed7f-4a83-990f-15a0efa6872b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(3S,6S,9S,12S,15S,18S,19R)-15-benzyl-4,7,16,19-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3,9,12-tri(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-N-methylbenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H66N6O8/c1-26(2)24-34-42(55)50(12)37(29(7)8)45(58)59-30(9)38(51(13)41(54)32-22-18-15-19-23-32)44(57)48(10)33(25-31-20-16-14-17-21-31)39(52)46-35(27(3)4)40(53)47-36(28(5)6)43(56)49(34)11/h14-23,26-30,33-38H,24-25H2,1-13H3,(H,46,52)(H,47,53)/t30-,33+,34+,35+,36+,37+,38+/m1/s1 |
| InChI Key | LADMLLPYHUPPPJ-IHDHTLQOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H66N6O8 |
| Molecular Weight | 819.00 g/mol |
| Exact Mass | 818.49421308 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6152 | 61.52% |
| Caco-2 | - | 0.8193 | 81.93% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.3314 | 33.14% |
| OATP2B1 inhibitior | + | 0.7218 | 72.18% |
| OATP1B1 inhibitior | + | 0.8270 | 82.70% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9568 | 95.68% |
| BSEP inhibitior | + | 0.8085 | 80.85% |
| P-glycoprotein inhibitior | + | 0.8017 | 80.17% |
| P-glycoprotein substrate | + | 0.8113 | 81.13% |
| CYP3A4 substrate | + | 0.6743 | 67.43% |
| CYP2C9 substrate | - | 0.5986 | 59.86% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | + | 0.7464 | 74.64% |
| CYP2C9 inhibition | - | 0.8587 | 85.87% |
| CYP2C19 inhibition | - | 0.7442 | 74.42% |
| CYP2D6 inhibition | - | 0.8868 | 88.68% |
| CYP1A2 inhibition | - | 0.9113 | 91.13% |
| CYP2C8 inhibition | + | 0.5111 | 51.11% |
| CYP inhibitory promiscuity | - | 0.8891 | 88.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6250 | 62.50% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9148 | 91.48% |
| Skin irritation | - | 0.7925 | 79.25% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6746 | 67.46% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6282 | 62.82% |
| skin sensitisation | - | 0.8976 | 89.76% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8587 | 85.87% |
| Nephrotoxicity | - | 0.8335 | 83.35% |
| Acute Oral Toxicity (c) | III | 0.6698 | 66.98% |
| Estrogen receptor binding | + | 0.7593 | 75.93% |
| Androgen receptor binding | + | 0.6858 | 68.58% |
| Thyroid receptor binding | + | 0.5962 | 59.62% |
| Glucocorticoid receptor binding | + | 0.7386 | 73.86% |
| Aromatase binding | + | 0.5630 | 56.30% |
| PPAR gamma | + | 0.7480 | 74.80% |
| Honey bee toxicity | - | 0.8349 | 83.49% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9537 | 95.37% |
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 | 99.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.18% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.60% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 93.90% | 98.57% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 93.87% | 89.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.31% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.52% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.63% | 89.44% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.09% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.65% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.20% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.79% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.43% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.30% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.95% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.91% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.18% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.16% | 98.75% |
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 | 11974847 |
| LOTUS | LTS0089334 |
| wikiData | Q75063391 |