Thailandamide
| Internal ID | 68a08850-df55-4add-94f0-51e5bedb4a81 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (4E,6E,8E,10E,16E,18E,20E)-13-hydroxy-22-[[(E)-7-hydroxy-8-(4-hydroxyphenyl)-2-methyloct-4-enoyl]amino]-3-methoxy-2,4,9,19-tetramethyl-15-oxotricosa-4,6,8,10,16,18,20-heptaenoic acid |
| SMILES (Canonical) | CC(CC=CCC(CC1=CC=C(C=C1)O)O)C(=O)NC(C)C=CC(=CC=CC(=O)CC(CC=CC(=CC=CC=C(C)C(C(C)C(=O)O)OC)C)O)C |
| SMILES (Isomeric) | CC(C/C=C/CC(CC1=CC=C(C=C1)O)O)C(=O)NC(C)/C=C/C(=C/C=C/C(=O)CC(C/C=C/C(=C/C=C/C=C(\C)/C(C(C)C(=O)O)OC)/C)O)/C |
| InChI | InChI=1S/C43H59NO8/c1-30(14-8-9-17-32(3)41(52-7)35(6)43(50)51)15-12-20-39(47)29-40(48)21-13-16-31(2)22-23-34(5)44-42(49)33(4)18-10-11-19-38(46)28-36-24-26-37(45)27-25-36/h8-17,21-27,33-35,38-39,41,45-47H,18-20,28-29H2,1-7H3,(H,44,49)(H,50,51)/b9-8+,11-10+,15-12+,21-13+,23-22+,30-14+,31-16+,32-17+ |
| InChI Key | OLQJTQUNKZJRHG-SIMXWEICSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H59NO8 |
| Molecular Weight | 717.90 g/mol |
| Exact Mass | 717.42406784 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 7.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 23 |
| DTXSID901043983 |
| 1018688-34-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.8579 | 85.79% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6793 | 67.93% |
| OATP2B1 inhibitior | + | 0.7197 | 71.97% |
| OATP1B1 inhibitior | + | 0.8244 | 82.44% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9871 | 98.71% |
| P-glycoprotein inhibitior | + | 0.7772 | 77.72% |
| P-glycoprotein substrate | + | 0.7293 | 72.93% |
| CYP3A4 substrate | + | 0.6760 | 67.60% |
| CYP2C9 substrate | - | 0.5856 | 58.56% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | + | 0.5229 | 52.29% |
| CYP2C9 inhibition | - | 0.7208 | 72.08% |
| CYP2C19 inhibition | - | 0.8554 | 85.54% |
| CYP2D6 inhibition | - | 0.8684 | 86.84% |
| CYP1A2 inhibition | - | 0.8689 | 86.89% |
| CYP2C8 inhibition | + | 0.6920 | 69.20% |
| CYP inhibitory promiscuity | - | 0.8964 | 89.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8034 | 80.34% |
| Carcinogenicity (trinary) | Non-required | 0.5364 | 53.64% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9210 | 92.10% |
| Skin irritation | - | 0.8385 | 83.85% |
| Skin corrosion | - | 0.9756 | 97.56% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7984 | 79.84% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5824 | 58.24% |
| skin sensitisation | - | 0.8730 | 87.30% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4935 | 49.35% |
| Acute Oral Toxicity (c) | III | 0.5769 | 57.69% |
| Estrogen receptor binding | + | 0.8098 | 80.98% |
| Androgen receptor binding | + | 0.7917 | 79.17% |
| Thyroid receptor binding | + | 0.6098 | 60.98% |
| Glucocorticoid receptor binding | + | 0.7417 | 74.17% |
| Aromatase binding | - | 0.5143 | 51.43% |
| PPAR gamma | + | 0.7324 | 73.24% |
| Honey bee toxicity | - | 0.7804 | 78.04% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9434 | 94.34% |
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 | 98.89% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.60% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.56% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.40% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.39% | 93.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.23% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.82% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.28% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.25% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.34% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.68% | 95.89% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.98% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.32% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.97% | 89.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.45% | 96.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.88% | 94.97% |
| CHEMBL1944 | P08473 | Neprilysin | 82.21% | 92.63% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.56% | 90.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.16% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.15% | 98.75% |
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 | 101837164 |
| LOTUS | LTS0100860 |
| wikiData | Q77479528 |