(Z)-pseudoxylallemycin F
| Internal ID | 1940bd1b-ea86-46ae-9104-70ba06c6f665 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S,9S,12S)-3-[(4-buta-2,3-dienoxyphenyl)methyl]-9-[[4-[(Z)-but-2-enoxy]-2-hydroxyphenyl]methyl]-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H54N4O7/c1-9-11-19-50-30-16-13-28(14-17-30)23-32-39(48)43(7)35(22-27(5)6)38(47)42-33(40(49)44(8)34(21-26(3)4)37(46)41-32)24-29-15-18-31(25-36(29)45)51-20-12-10-2/h10-18,25-27,32-35,45H,1,19-24H2,2-8H3,(H,41,46)(H,42,47)/b12-10-/t32-,33-,34-,35-/m0/s1 |
| InChI Key | VQZBTHQWJRKXES-GZQQWLEASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H54N4O7 |
| Molecular Weight | 702.90 g/mol |
| Exact Mass | 702.39925007 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9737 | 97.37% |
| Caco-2 | - | 0.8367 | 83.67% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4709 | 47.09% |
| OATP2B1 inhibitior | + | 0.5797 | 57.97% |
| OATP1B1 inhibitior | + | 0.8347 | 83.47% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9213 | 92.13% |
| BSEP inhibitior | + | 0.9757 | 97.57% |
| P-glycoprotein inhibitior | + | 0.8013 | 80.13% |
| P-glycoprotein substrate | + | 0.6646 | 66.46% |
| CYP3A4 substrate | + | 0.6863 | 68.63% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8063 | 80.63% |
| CYP3A4 inhibition | + | 0.9012 | 90.12% |
| CYP2C9 inhibition | - | 0.8120 | 81.20% |
| CYP2C19 inhibition | - | 0.7668 | 76.68% |
| CYP2D6 inhibition | - | 0.8397 | 83.97% |
| CYP1A2 inhibition | - | 0.7508 | 75.08% |
| CYP2C8 inhibition | + | 0.6634 | 66.34% |
| CYP inhibitory promiscuity | - | 0.8629 | 86.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8223 | 82.23% |
| Carcinogenicity (trinary) | Non-required | 0.6194 | 61.94% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9251 | 92.51% |
| Skin irritation | - | 0.7931 | 79.31% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6805 | 68.05% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6230 | 62.30% |
| skin sensitisation | - | 0.8811 | 88.11% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7893 | 78.93% |
| Acute Oral Toxicity (c) | III | 0.7032 | 70.32% |
| Estrogen receptor binding | + | 0.7995 | 79.95% |
| Androgen receptor binding | + | 0.7713 | 77.13% |
| Thyroid receptor binding | + | 0.6154 | 61.54% |
| Glucocorticoid receptor binding | + | 0.7600 | 76.00% |
| Aromatase binding | + | 0.5766 | 57.66% |
| PPAR gamma | + | 0.7497 | 74.97% |
| Honey bee toxicity | - | 0.7571 | 75.71% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9732 | 97.32% |
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 | 98.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.30% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.76% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.80% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.01% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.17% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.52% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.51% | 94.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.19% | 98.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.02% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.72% | 89.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.62% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.00% | 98.75% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.17% | 96.12% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.69% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.95% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.59% | 97.25% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.22% | 95.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.57% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.14% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.91% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.37% | 95.89% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.86% | 96.69% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.81% | 93.40% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.65% | 98.59% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.37% | 92.32% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.22% | 96.09% |
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 | 139586087 |
| LOTUS | LTS0145125 |
| wikiData | Q77498511 |