D-2-HIv-MeVal-Phe-MePhe-Pro-Val-MeVal-Leu-BetaHOMeVall
| Internal ID | 52c70a30-e79e-4f8c-98a0-87bbe366be20 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9S,12S,15S,18S,21S,24S)-3,6-dibenzyl-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,21,24-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/C58H88N8O11/c1-33(2)30-40-53(71)65(16)48(58(11,12)76)57(75)77-47(37(9)10)56(74)64(15)46(36(7)8)51(69)60-41(31-38-24-19-17-20-25-38)52(70)62(13)43(32-39-26-21-18-22-27-39)54(72)66-29-23-28-42(66)49(67)61-44(34(3)4)55(73)63(14)45(35(5)6)50(68)59-40/h17-22,24-27,33-37,40-48,76H,23,28-32H2,1-16H3,(H,59,68)(H,60,69)(H,61,67)/t40-,41-,42?,43-,44-,45-,46-,47-,48+/m0/s1 |
| InChI Key | IDERRMOEBWGLBD-JNABOVNPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C58H88N8O11 |
| Molecular Weight | 1073.40 g/mol |
| Exact Mass | 1072.65725565 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| AUREOBASIDIN-U2; D-2-HIv-MeVal-Phe-MePhe-Pro-Val-MeVal-Leu-BetaHOMeVall; |
| D-2-Hydroxyisovaleric acid-N-methylvaline-Phenylalanine-N-methylphenylalanine-Pro-valine-N-methylvaline-Leucine-beta-hydroxy-N-methylvaline |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6067 | 60.67% |
| Caco-2 | - | 0.8640 | 86.40% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4376 | 43.76% |
| OATP2B1 inhibitior | - | 0.5698 | 56.98% |
| OATP1B1 inhibitior | + | 0.8375 | 83.75% |
| OATP1B3 inhibitior | + | 0.9158 | 91.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8941 | 89.41% |
| P-glycoprotein inhibitior | + | 0.7591 | 75.91% |
| P-glycoprotein substrate | + | 0.8597 | 85.97% |
| CYP3A4 substrate | + | 0.6977 | 69.77% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8243 | 82.43% |
| CYP3A4 inhibition | - | 0.6599 | 65.99% |
| CYP2C9 inhibition | - | 0.6654 | 66.54% |
| CYP2C19 inhibition | - | 0.7367 | 73.67% |
| CYP2D6 inhibition | - | 0.8999 | 89.99% |
| CYP1A2 inhibition | - | 0.9493 | 94.93% |
| CYP2C8 inhibition | + | 0.6120 | 61.20% |
| CYP inhibitory promiscuity | - | 0.9421 | 94.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6273 | 62.73% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9038 | 90.38% |
| Skin irritation | - | 0.7809 | 78.09% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3685 | 36.85% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8966 | 89.66% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8369 | 83.69% |
| Acute Oral Toxicity (c) | III | 0.6694 | 66.94% |
| Estrogen receptor binding | + | 0.7877 | 78.77% |
| Androgen receptor binding | + | 0.7397 | 73.97% |
| Thyroid receptor binding | + | 0.6248 | 62.48% |
| Glucocorticoid receptor binding | + | 0.7216 | 72.16% |
| Aromatase binding | + | 0.5778 | 57.78% |
| PPAR gamma | + | 0.7989 | 79.89% |
| Honey bee toxicity | - | 0.7758 | 77.58% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9722 | 97.22% |
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 | 99.91% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.62% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.49% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.57% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.64% | 97.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.09% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.59% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.46% | 92.97% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.23% | 90.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.73% | 90.08% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.60% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.46% | 97.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 89.13% | 96.31% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.61% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.45% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.78% | 99.23% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.07% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.55% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.53% | 89.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.42% | 98.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.34% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.23% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.06% | 94.73% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.03% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.02% | 97.09% |
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 | 462492 |
| LOTUS | LTS0224167 |
| wikiData | Q105111306 |