(2R,3R)Hmp-Val-Phe-MePhe-Pro-aIle-MeVal-betaHOMeVal
| Internal ID | bab5b07b-b6bf-4f4f-9e8a-ef50b6cff79a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9S,12S,15S,18S,21S,24S)-3,6-dibenzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,16,22-trimethyl-18-(2-methylpropyl)-9,21-di(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/c1-16-37(9)46-57(75)65(14)47(36(7)8)52(70)61-41(31-34(3)4)55(73)66(15)49(59(11,12)77)58(76)78-48(38(10)17-2)53(71)62-45(35(5)6)51(69)60-42(32-39-25-20-18-21-26-39)54(72)64(13)44(33-40-27-22-19-23-28-40)56(74)67-30-24-29-43(67)50(68)63-46/h18-23,25-28,34-38,41-49,77H,16-17,24,29-33H2,1-15H3,(H,60,69)(H,61,70)(H,62,71)(H,63,68)/t37?,38?,41-,42-,43?,44-,45-,46-,47-,48-,49+/m0/s1 |
| InChI Key | YHCIIZLGVVYJAF-RGUMQDRYSA-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) | 244.00 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| AUREOBASIDIN-U1; (2R,3R)Hmp-Val-Phe-MePhe-Pro-aIle-MeVal-betaHOMeVal |
| (2R,3R)-2-Hydroxy-3-methylpentanoic acid-valine -Phenylalanine-N-methylphenylalanine-Proline-alloisoleucine-N-methylvaline-Leucine-beta-hydroxy-N-methylvaline |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5719 | 57.19% |
| Caco-2 | - | 0.8675 | 86.75% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4519 | 45.19% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.8335 | 83.35% |
| OATP1B3 inhibitior | + | 0.9127 | 91.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9121 | 91.21% |
| P-glycoprotein inhibitior | + | 0.7551 | 75.51% |
| P-glycoprotein substrate | + | 0.8543 | 85.43% |
| CYP3A4 substrate | + | 0.7127 | 71.27% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8243 | 82.43% |
| CYP3A4 inhibition | + | 0.5627 | 56.27% |
| CYP2C9 inhibition | - | 0.7218 | 72.18% |
| CYP2C19 inhibition | - | 0.7906 | 79.06% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | - | 0.9333 | 93.33% |
| CYP2C8 inhibition | + | 0.6734 | 67.34% |
| CYP inhibitory promiscuity | - | 0.9579 | 95.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6346 | 63.46% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9035 | 90.35% |
| Skin irritation | - | 0.7785 | 77.85% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6610 | 66.10% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8890 | 88.90% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8471 | 84.71% |
| Acute Oral Toxicity (c) | III | 0.6813 | 68.13% |
| Estrogen receptor binding | + | 0.7912 | 79.12% |
| Androgen receptor binding | + | 0.7444 | 74.44% |
| Thyroid receptor binding | + | 0.6309 | 63.09% |
| Glucocorticoid receptor binding | + | 0.7042 | 70.42% |
| Aromatase binding | + | 0.5797 | 57.97% |
| PPAR gamma | + | 0.8022 | 80.22% |
| Honey bee toxicity | - | 0.7510 | 75.10% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 | 99.90% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.24% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.26% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.10% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.05% | 97.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.88% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.04% | 95.89% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.28% | 96.31% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.11% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.64% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.99% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.83% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.78% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.26% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.79% | 93.03% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.20% | 92.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.75% | 99.23% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.46% | 95.00% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 84.23% | 92.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.67% | 89.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.50% | 98.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.23% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.84% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.34% | 93.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.38% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.20% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 462491 |
| LOTUS | LTS0260658 |
| wikiData | Q105348351 |