(2E,4Z,6E,8R)-8-[(2S)-2-methyloxiran-2-yl]-8-[3-methyl-2-[[(E)-2,3,4-trihydroxy-4,6-dimethyloct-6-enoyl]amino]butanoyl]oxyocta-2,4,6-trienoic acid
| Internal ID | 9e99254f-3e17-4437-80dc-0083daa5b8a7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (2E,4Z,6E,8R)-8-[(2S)-2-methyloxiran-2-yl]-8-[3-methyl-2-[[(E)-2,3,4-trihydroxy-4,6-dimethyloct-6-enoyl]amino]butanoyl]oxyocta-2,4,6-trienoic acid |
| SMILES (Canonical) | CC=C(C)CC(C)(C(C(C(=O)NC(C(C)C)C(=O)OC(C=CC=CC=CC(=O)O)C1(CO1)C)O)O)O |
| SMILES (Isomeric) | C/C=C(\C)/CC(C)(C(C(C(=O)NC(C(C)C)C(=O)O[C@H](/C=C/C=C\C=C\C(=O)O)[C@@]1(CO1)C)O)O)O |
| InChI | InChI=1S/C26H39NO9/c1-7-17(4)14-25(5,34)22(31)21(30)23(32)27-20(16(2)3)24(33)36-18(26(6)15-35-26)12-10-8-9-11-13-19(28)29/h7-13,16,18,20-22,30-31,34H,14-15H2,1-6H3,(H,27,32)(H,28,29)/b9-8-,12-10+,13-11+,17-7+/t18-,20?,21?,22?,25?,26+/m1/s1 |
| InChI Key | JFCZKYSQJFCXMV-PUEBJXPXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H39NO9 |
| Molecular Weight | 509.60 g/mol |
| Exact Mass | 509.26248182 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of (2E,4Z,6E,8R)-8-[(2S)-2-methyloxiran-2-yl]-8-[3-methyl-2-[[(E)-2,3,4-trihydroxy-4,6-dimethyloct-6-enoyl]amino]butanoyl]oxyocta-2,4,6-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c2afc940-8546-11ee-948a-415f7f254aa0.jpg "2D Structure of (2E,4Z,6E,8R)-8-[(2S)-2-methyloxiran-2-yl]-8-[3-methyl-2-[[(E)-2,3,4-trihydroxy-4,6-dimethyloct-6-enoyl]amino]butanoyl]oxyocta-2,4,6-trienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6562 | 65.62% |
| Caco-2 | - | 0.8165 | 81.65% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7021 | 70.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8698 | 86.98% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7175 | 71.75% |
| P-glycoprotein inhibitior | + | 0.6302 | 63.02% |
| P-glycoprotein substrate | + | 0.6133 | 61.33% |
| CYP3A4 substrate | + | 0.6752 | 67.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8899 | 88.99% |
| CYP3A4 inhibition | - | 0.8839 | 88.39% |
| CYP2C9 inhibition | - | 0.7476 | 74.76% |
| CYP2C19 inhibition | - | 0.7793 | 77.93% |
| CYP2D6 inhibition | - | 0.8777 | 87.77% |
| CYP1A2 inhibition | - | 0.8123 | 81.23% |
| CYP2C8 inhibition | - | 0.5917 | 59.17% |
| CYP inhibitory promiscuity | - | 0.8020 | 80.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6165 | 61.65% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | - | 0.7800 | 78.00% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4617 | 46.17% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6191 | 61.91% |
| skin sensitisation | - | 0.8149 | 81.49% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6463 | 64.63% |
| Acute Oral Toxicity (c) | III | 0.5448 | 54.48% |
| Estrogen receptor binding | + | 0.6204 | 62.04% |
| Androgen receptor binding | + | 0.5608 | 56.08% |
| Thyroid receptor binding | + | 0.6303 | 63.03% |
| Glucocorticoid receptor binding | + | 0.6449 | 64.49% |
| Aromatase binding | + | 0.6732 | 67.32% |
| PPAR gamma | + | 0.6830 | 68.30% |
| Honey bee toxicity | - | 0.7496 | 74.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6764 | 67.64% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.80% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.07% | 85.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.69% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.08% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.63% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.59% | 96.77% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.57% | 89.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.20% | 99.35% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.02% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.86% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.23% | 96.38% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.88% | 82.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.21% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.97% | 99.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.05% | 95.71% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.63% | 97.06% |
| CHEMBL5028 | O14672 | ADAM10 | 85.31% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.19% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.07% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.98% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.67% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.54% | 91.19% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.66% | 96.61% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.25% | 94.66% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.21% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.12% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.55% | 94.33% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.75% | 97.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.43% | 92.29% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.32% | 85.31% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.07% | 80.00% |
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 | 101065734 |
| LOTUS | LTS0058017 |
| wikiData | Q105126612 |