Pseudoxylallemycin B
| Internal ID | b345cc6d-a029-48d8-afbf-0e645ddf6d7d |
| 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)-3,9-bis[(4-buta-2,3-dienoxyphenyl)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/C40H52N4O6/c1-9-11-21-49-31-17-13-29(14-18-31)25-33-39(47)43(7)36(24-28(5)6)38(46)42-34(26-30-15-19-32(20-16-30)50-22-12-10-2)40(48)44(8)35(23-27(3)4)37(45)41-33/h11-20,27-28,33-36H,1-2,21-26H2,3-8H3,(H,41,45)(H,42,46)/t33-,34-,35-,36-/m0/s1 |
| InChI Key | QWMKZQLCKVCIIN-ZYADHFCISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H52N4O6 |
| Molecular Weight | 684.90 g/mol |
| Exact Mass | 684.38868539 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | - | 0.8237 | 82.37% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4367 | 43.67% |
| OATP2B1 inhibitior | + | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.9223 | 92.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8463 | 84.63% |
| BSEP inhibitior | + | 0.9669 | 96.69% |
| P-glycoprotein inhibitior | + | 0.8029 | 80.29% |
| P-glycoprotein substrate | + | 0.5225 | 52.25% |
| CYP3A4 substrate | + | 0.6399 | 63.99% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8051 | 80.51% |
| CYP3A4 inhibition | + | 0.9458 | 94.58% |
| CYP2C9 inhibition | - | 0.8044 | 80.44% |
| CYP2C19 inhibition | - | 0.6593 | 65.93% |
| CYP2D6 inhibition | - | 0.8108 | 81.08% |
| CYP1A2 inhibition | - | 0.7990 | 79.90% |
| CYP2C8 inhibition | - | 0.6053 | 60.53% |
| CYP inhibitory promiscuity | - | 0.6916 | 69.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8323 | 83.23% |
| Carcinogenicity (trinary) | Non-required | 0.5874 | 58.74% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9176 | 91.76% |
| Skin irritation | - | 0.7834 | 78.34% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7207 | 72.07% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6659 | 66.59% |
| skin sensitisation | - | 0.8827 | 88.27% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7139 | 71.39% |
| Acute Oral Toxicity (c) | III | 0.6929 | 69.29% |
| Estrogen receptor binding | + | 0.7729 | 77.29% |
| Androgen receptor binding | + | 0.7841 | 78.41% |
| Thyroid receptor binding | + | 0.6152 | 61.52% |
| Glucocorticoid receptor binding | + | 0.7631 | 76.31% |
| Aromatase binding | + | 0.5851 | 58.51% |
| PPAR gamma | + | 0.7278 | 72.78% |
| Honey bee toxicity | - | 0.7953 | 79.53% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9780 | 97.80% |
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 | 98.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.99% | 92.12% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.87% | 96.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.28% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 93.25% | 89.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.97% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.73% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.22% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.08% | 98.59% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.41% | 98.57% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.17% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.04% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.89% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.70% | 94.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.36% | 90.24% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.95% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.67% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.81% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.83% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.53% | 97.64% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.48% | 94.97% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.31% | 89.34% |
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 | 139588340 |
| LOTUS | LTS0216990 |
| wikiData | Q105229275 |