2-[6-[(7,9-Dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl)amino]hexa-2,5-dienoylamino]acetic acid
| Internal ID | 8f8b3f0a-ad1f-434c-938b-ed1cd66695cb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 2-[6-[(7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl)amino]hexa-2,5-dienoylamino]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40N2O6/c1-22(20-28(34)31-19-11-7-10-14-27(33)32-21-29(35)36)15-16-23(2)30(38-5)24(3)26(37-4)18-17-25-12-8-6-9-13-25/h6,8-20,23-24,26,30H,7,21H2,1-5H3,(H,31,34)(H,32,33)(H,35,36) |
| InChI Key | KSYRCWWRVVIIEX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40N2O6 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.28863700 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 2-[6-[(7,9-Dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl)amino]hexa-2,5-dienoylamino]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/723b5320-814d-11ee-894a-5d3be2736898.jpg "2D Structure of 2-[6-[(7,9-Dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl)amino]hexa-2,5-dienoylamino]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7210 | 72.10% |
| Caco-2 | - | 0.7465 | 74.65% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8717 | 87.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8420 | 84.20% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8953 | 89.53% |
| P-glycoprotein inhibitior | + | 0.8083 | 80.83% |
| P-glycoprotein substrate | - | 0.5257 | 52.57% |
| CYP3A4 substrate | + | 0.6192 | 61.92% |
| CYP2C9 substrate | - | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.8934 | 89.34% |
| CYP3A4 inhibition | - | 0.6049 | 60.49% |
| CYP2C9 inhibition | - | 0.7449 | 74.49% |
| CYP2C19 inhibition | - | 0.7470 | 74.70% |
| CYP2D6 inhibition | - | 0.8029 | 80.29% |
| CYP1A2 inhibition | - | 0.8816 | 88.16% |
| CYP2C8 inhibition | + | 0.6255 | 62.55% |
| CYP inhibitory promiscuity | - | 0.8740 | 87.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8223 | 82.23% |
| Carcinogenicity (trinary) | Non-required | 0.6854 | 68.54% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9499 | 94.99% |
| Skin irritation | - | 0.8331 | 83.31% |
| Skin corrosion | - | 0.9697 | 96.97% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8646 | 86.46% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5747 | 57.47% |
| skin sensitisation | - | 0.8923 | 89.23% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7639 | 76.39% |
| Acute Oral Toxicity (c) | III | 0.6462 | 64.62% |
| Estrogen receptor binding | + | 0.7754 | 77.54% |
| Androgen receptor binding | + | 0.5460 | 54.60% |
| Thyroid receptor binding | + | 0.6643 | 66.43% |
| Glucocorticoid receptor binding | + | 0.7416 | 74.16% |
| Aromatase binding | - | 0.5227 | 52.27% |
| PPAR gamma | + | 0.7223 | 72.23% |
| Honey bee toxicity | - | 0.7998 | 79.98% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4595 | 45.95% |
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 | 98.79% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.53% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.45% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.33% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.22% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.19% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 86.47% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.65% | 95.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.68% | 89.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.17% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.13% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.21% | 100.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.85% | 89.44% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.01% | 100.00% |
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 | 78412080 |
| LOTUS | LTS0010747 |
| wikiData | Q104170583 |