3-Hydroxy-3-[4-hydroxy-9-[[3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid
| Internal ID | dbaf2806-f42e-4b1e-880c-d177bcfeee0e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-hydroxy-3-[4-hydroxy-9-[[3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H51N3O10/c1-23(15-11-8-9-12-16-26-20-36-22-48-26)29(41)33(4,5)31(43)37-18-14-10-13-17-27(40)24(2)19-28(47-7)35(46)25(3)30(42)38(6)34(35,21-39)32(44)45/h8-15,17,20,22,24-25,27-29,39-41,46H,16,18-19,21H2,1-7H3,(H,37,43)(H,44,45) |
| InChI Key | JRRBOEASUSITIK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H51N3O10 |
| Molecular Weight | 673.80 g/mol |
| Exact Mass | 673.35744483 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-3-[4-hydroxy-9-[[3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6c623ed0-8548-11ee-b4e5-c7299dbd5c05.jpg "2D Structure of 3-Hydroxy-3-[4-hydroxy-9-[[3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6765 | 67.65% |
| Caco-2 | - | 0.8522 | 85.22% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4248 | 42.48% |
| OATP2B1 inhibitior | + | 0.7136 | 71.36% |
| OATP1B1 inhibitior | + | 0.8165 | 81.65% |
| OATP1B3 inhibitior | + | 0.9175 | 91.75% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9264 | 92.64% |
| P-glycoprotein inhibitior | + | 0.7527 | 75.27% |
| P-glycoprotein substrate | + | 0.8072 | 80.72% |
| CYP3A4 substrate | + | 0.7075 | 70.75% |
| CYP2C9 substrate | + | 0.6028 | 60.28% |
| CYP2D6 substrate | - | 0.8836 | 88.36% |
| CYP3A4 inhibition | - | 0.9626 | 96.26% |
| CYP2C9 inhibition | - | 0.8322 | 83.22% |
| CYP2C19 inhibition | - | 0.7765 | 77.65% |
| CYP2D6 inhibition | - | 0.8990 | 89.90% |
| CYP1A2 inhibition | - | 0.8571 | 85.71% |
| CYP2C8 inhibition | + | 0.6624 | 66.24% |
| CYP inhibitory promiscuity | - | 0.8939 | 89.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.4764 | 47.64% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9192 | 91.92% |
| Skin irritation | - | 0.7623 | 76.23% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7103 | 71.03% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6948 | 69.48% |
| skin sensitisation | - | 0.8434 | 84.34% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7099 | 70.99% |
| Acute Oral Toxicity (c) | III | 0.6029 | 60.29% |
| Estrogen receptor binding | + | 0.7771 | 77.71% |
| Androgen receptor binding | + | 0.6938 | 69.38% |
| Thyroid receptor binding | + | 0.6534 | 65.34% |
| Glucocorticoid receptor binding | + | 0.6789 | 67.89% |
| Aromatase binding | + | 0.5499 | 54.99% |
| PPAR gamma | + | 0.7095 | 70.95% |
| Honey bee toxicity | - | 0.6822 | 68.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.6400 | 64.00% |
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 | 98.55% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.92% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.44% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.62% | 98.59% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.68% | 97.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.76% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.24% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.14% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.93% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.14% | 91.07% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.95% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 86.12% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.95% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.49% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.01% | 89.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.59% | 94.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.40% | 95.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.00% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.13% | 96.25% |
| CHEMBL251 | P29274 | Adenosine A2a receptor | 82.20% | 94.40% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.86% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.16% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.14% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76369643 |
| LOTUS | LTS0156568 |
| wikiData | Q104169813 |