D-2-HIv-MeVal-PHe-BetaOHMePhe-Pro-aIle-MeVal-Leu-MeVal
| Internal ID | 555ffb8f-6840-459f-9288-f66de5ea9b7e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9S,12S,15S,18S,21S,24S)-6-benzyl-24-butan-2-yl-3-[hydroxy(phenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C59H90N8O11/c1-17-38(12)44-56(74)63(13)45(34(4)5)52(70)60-41(31-33(2)3)54(72)65(15)47(36(8)9)59(77)78-50(37(10)11)58(76)64(14)46(35(6)7)53(71)61-42(32-39-25-20-18-21-26-39)55(73)66(16)48(49(68)40-27-22-19-23-28-40)57(75)67-30-24-29-43(67)51(69)62-44/h18-23,25-28,33-38,41-50,68H,17,24,29-32H2,1-16H3,(H,60,70)(H,61,71)(H,62,69)/t38?,41-,42-,43?,44-,45-,46-,47-,48-,49?,50-/m0/s1 |
| InChI Key | WARJEOXPESUMDZ-LEPUEOPCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C59H90N8O11 |
| Molecular Weight | 1087.40 g/mol |
| Exact Mass | 1086.67290572 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| D-2-HIv-MeVal-PHe-BetaOHMePhe-Pro-aIle-MeVal-Leu-MeVal |
| D-2-Hydroxyisovaleric acid-N-methylvaline-Phenylalanine-beta-hydroxy-N-methylphenylalanine-Proline-alloisoleucine-N-methylvaline-Leucine-N-methylvaline |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5770 | 57.70% |
| Caco-2 | - | 0.8628 | 86.28% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4392 | 43.92% |
| OATP2B1 inhibitior | - | 0.5722 | 57.22% |
| OATP1B1 inhibitior | + | 0.8389 | 83.89% |
| OATP1B3 inhibitior | + | 0.9114 | 91.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7485 | 74.85% |
| P-glycoprotein inhibitior | + | 0.7545 | 75.45% |
| P-glycoprotein substrate | + | 0.8706 | 87.06% |
| CYP3A4 substrate | + | 0.6873 | 68.73% |
| CYP2C9 substrate | - | 0.8105 | 81.05% |
| CYP2D6 substrate | - | 0.7878 | 78.78% |
| CYP3A4 inhibition | - | 0.6360 | 63.60% |
| CYP2C9 inhibition | - | 0.7878 | 78.78% |
| CYP2C19 inhibition | - | 0.8430 | 84.30% |
| CYP2D6 inhibition | - | 0.8908 | 89.08% |
| CYP1A2 inhibition | - | 0.9379 | 93.79% |
| CYP2C8 inhibition | + | 0.5208 | 52.08% |
| CYP inhibitory promiscuity | - | 0.9318 | 93.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6070 | 60.70% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9042 | 90.42% |
| Skin irritation | - | 0.7986 | 79.86% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4180 | 41.80% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.9020 | 90.20% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8193 | 81.93% |
| Acute Oral Toxicity (c) | III | 0.7055 | 70.55% |
| Estrogen receptor binding | + | 0.7855 | 78.55% |
| Androgen receptor binding | + | 0.7371 | 73.71% |
| Thyroid receptor binding | + | 0.6087 | 60.87% |
| Glucocorticoid receptor binding | + | 0.7210 | 72.10% |
| Aromatase binding | + | 0.5398 | 53.98% |
| PPAR gamma | + | 0.7948 | 79.48% |
| Honey bee toxicity | - | 0.7648 | 76.48% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9235 | 92.35% |
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 | 99.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.95% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.17% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.21% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.70% | 97.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.45% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.93% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.96% | 96.31% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.28% | 99.18% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.10% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.92% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.56% | 92.97% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.73% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.07% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.78% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.61% | 97.05% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.47% | 95.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.99% | 91.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.86% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.84% | 93.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.23% | 98.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.95% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.19% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.11% | 97.14% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 80.19% | 92.00% |
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 | 462489 |
| LOTUS | LTS0066348 |
| wikiData | Q105300425 |