Ustiloxin F
| Internal ID | af224349-be9a-40a4-903f-55ffe5b2c1a4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30N4O8/c1-5-21(3)17(20(32)23-9-14(27)28)25-18(30)10(2)24-19(31)15(22-4)16(29)11-6-7-12(26)13(8-11)33-21/h6-8,10,15-17,22,26,29H,5,9H2,1-4H3,(H,23,32)(H,24,31)(H,25,30)(H,27,28)/t10-,15-,16+,17+,21+/m0/s1 |
| InChI Key | XAJYTGHEDODUTC-KILRJQPKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H30N4O8 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.20636393 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -1.23 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| 208392-87-4 |
| Glycine, (betaR)-beta,3-dihydroxy-N-methyl-L-tyrosyl-L-alanyl-3-hydroxy-L-isoleucyl-, cyclic (13-3)-ether |
| CHEMBL214706 |
| DTXSID20943081 |
| 2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid |
| N-{[3-Ethyl-6,9,11,15-tetrahydroxy-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-4-yl](hydroxy)methylidene}glycine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5546 | 55.46% |
| Caco-2 | - | 0.8521 | 85.21% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Nucleus | 0.4638 | 46.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8274 | 82.74% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6303 | 63.03% |
| P-glycoprotein inhibitior | - | 0.6106 | 61.06% |
| P-glycoprotein substrate | + | 0.5900 | 59.00% |
| CYP3A4 substrate | + | 0.6233 | 62.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7521 | 75.21% |
| CYP3A4 inhibition | - | 0.9274 | 92.74% |
| CYP2C9 inhibition | - | 0.8926 | 89.26% |
| CYP2C19 inhibition | - | 0.9138 | 91.38% |
| CYP2D6 inhibition | - | 0.9329 | 93.29% |
| CYP1A2 inhibition | - | 0.8028 | 80.28% |
| CYP2C8 inhibition | + | 0.6375 | 63.75% |
| CYP inhibitory promiscuity | - | 0.9624 | 96.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6424 | 64.24% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9724 | 97.24% |
| Skin irritation | - | 0.7862 | 78.62% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5105 | 51.05% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5214 | 52.14% |
| skin sensitisation | - | 0.8514 | 85.14% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8377 | 83.77% |
| Acute Oral Toxicity (c) | III | 0.6279 | 62.79% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5947 | 59.47% |
| Thyroid receptor binding | - | 0.5091 | 50.91% |
| Glucocorticoid receptor binding | + | 0.7110 | 71.10% |
| Aromatase binding | + | 0.5626 | 56.26% |
| PPAR gamma | + | 0.5435 | 54.35% |
| Honey bee toxicity | - | 0.8588 | 85.88% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.6123 | 61.23% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.53% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.26% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.64% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.31% | 85.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.75% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.86% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.34% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.33% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.85% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.62% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.08% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.03% | 99.15% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.47% | 91.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.37% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.54% | 91.19% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.19% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10367264 |
| LOTUS | LTS0266024 |
| wikiData | Q77505256 |