Pseudoxylallemycin D
| Internal ID | dbc3c64d-9ea4-4314-9d88-a805f5fffe5a |
| 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-benzyl-9-[(4-buta-2,3-dienoxy-3-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/C36H48N4O6/c1-8-9-17-46-32-16-15-26(22-31(32)41)21-28-36(45)40(7)29(18-23(2)3)33(42)37-27(20-25-13-11-10-12-14-25)35(44)39(6)30(19-24(4)5)34(43)38-28/h9-16,22-24,27-30,41H,1,17-21H2,2-7H3,(H,37,42)(H,38,43)/t27-,28-,29-,30-/m0/s1 |
| InChI Key | JNLPGFMPPFHKLO-KRCBVYEFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H48N4O6 |
| Molecular Weight | 632.80 g/mol |
| Exact Mass | 632.35738526 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9106 | 91.06% |
| Caco-2 | - | 0.8129 | 81.29% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4547 | 45.47% |
| OATP2B1 inhibitior | + | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.8808 | 88.08% |
| OATP1B3 inhibitior | + | 0.9160 | 91.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8814 | 88.14% |
| BSEP inhibitior | + | 0.9178 | 91.78% |
| P-glycoprotein inhibitior | + | 0.8011 | 80.11% |
| P-glycoprotein substrate | + | 0.6008 | 60.08% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.7915 | 79.15% |
| CYP3A4 inhibition | + | 0.8807 | 88.07% |
| CYP2C9 inhibition | - | 0.8171 | 81.71% |
| CYP2C19 inhibition | - | 0.7882 | 78.82% |
| CYP2D6 inhibition | - | 0.8342 | 83.42% |
| CYP1A2 inhibition | - | 0.8123 | 81.23% |
| CYP2C8 inhibition | + | 0.6173 | 61.73% |
| CYP inhibitory promiscuity | - | 0.7993 | 79.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6507 | 65.07% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | - | 0.7824 | 78.24% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3670 | 36.70% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5804 | 58.04% |
| skin sensitisation | - | 0.8859 | 88.59% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7721 | 77.21% |
| Acute Oral Toxicity (c) | III | 0.6950 | 69.50% |
| Estrogen receptor binding | + | 0.7349 | 73.49% |
| Androgen receptor binding | + | 0.7880 | 78.80% |
| Thyroid receptor binding | + | 0.5968 | 59.68% |
| Glucocorticoid receptor binding | + | 0.7638 | 76.38% |
| Aromatase binding | + | 0.5876 | 58.76% |
| PPAR gamma | + | 0.7135 | 71.35% |
| Honey bee toxicity | - | 0.8228 | 82.28% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5041 | 50.41% |
| Fish aquatic toxicity | + | 0.9796 | 97.96% |
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 | 99.43% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.99% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.64% | 94.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 91.60% | 89.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.46% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.00% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.51% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.79% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.66% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.75% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.83% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.21% | 95.89% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.13% | 98.57% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.23% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.89% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.51% | 98.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.02% | 94.62% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.64% | 90.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.08% | 96.47% |
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 | 132934656 |
| LOTUS | LTS0058909 |
| wikiData | Q77310134 |