[(2S,3S,4R,5R)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate
| Internal ID | 99a9a371-f1b1-4abf-83a3-fe0094255798 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | [(2S,3S,4R,5R)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H31NO4/c1-5-6-7-8-9-10-11-14(2)18-19(24-16(21)12-20)17(22-4)15(3)13-23-18/h7-11,15,17-19H,5-6,12-13,20H2,1-4H3/b8-7+,10-9+,14-11+/t15-,17-,18+,19+/m1/s1 |
| InChI Key | FIFAQBUMNRZWOQ-YIXVSHAOSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C19H31NO4 |
| Molecular Weight | 337.50 g/mol |
| Exact Mass | 337.22530847 g/mol |
| Topological Polar Surface Area (TPSA) | 70.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| 135357-96-9 |
| Restricticin |
| Ro 09-1470 |
| SCHEMBL3675522 |
| Ro-09-1470 |
| Glycine, tetrahydro-4-methoxy-5-methyl-2-(1-methyl-1,3,5-nonatrienyl)-2H-pyran-3-yl ester, (2S-(2alpha(1E,3E,5E),3beta,4alpha,5alpha))- |
![2D Structure of [(2S,3S,4R,5R)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate](https://plantaedb.com/storage/docs/compounds/2023/11/2s3s4r5r-2-2e4e6e-deca-246-trien-2-yl-4-methoxy-5-methyloxan-3-yl-2-aminoacetate.jpg "2D Structure of [(2S,3S,4R,5R)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8025 | 80.25% |
| Caco-2 | + | 0.8546 | 85.46% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4489 | 44.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8678 | 86.78% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.4349 | 43.49% |
| P-glycoprotein substrate | + | 0.5114 | 51.14% |
| CYP3A4 substrate | + | 0.6051 | 60.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8304 | 83.04% |
| CYP3A4 inhibition | - | 0.7065 | 70.65% |
| CYP2C9 inhibition | - | 0.8830 | 88.30% |
| CYP2C19 inhibition | - | 0.7239 | 72.39% |
| CYP2D6 inhibition | - | 0.8109 | 81.09% |
| CYP1A2 inhibition | - | 0.6429 | 64.29% |
| CYP2C8 inhibition | - | 0.7297 | 72.97% |
| CYP inhibitory promiscuity | - | 0.6474 | 64.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5738 | 57.38% |
| Eye corrosion | - | 0.9691 | 96.91% |
| Eye irritation | - | 0.9804 | 98.04% |
| Skin irritation | - | 0.7528 | 75.28% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8084 | 80.84% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6157 | 61.57% |
| skin sensitisation | - | 0.8358 | 83.58% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7532 | 75.32% |
| Acute Oral Toxicity (c) | III | 0.6617 | 66.17% |
| Estrogen receptor binding | + | 0.6903 | 69.03% |
| Androgen receptor binding | - | 0.5940 | 59.40% |
| Thyroid receptor binding | + | 0.6324 | 63.24% |
| Glucocorticoid receptor binding | + | 0.7076 | 70.76% |
| Aromatase binding | + | 0.6706 | 67.06% |
| PPAR gamma | - | 0.6443 | 64.43% |
| Honey bee toxicity | - | 0.7860 | 78.60% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.8999 | 89.99% |
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 | 99.97% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.52% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.14% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.58% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.49% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.38% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.78% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.30% | 89.34% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.72% | 92.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.85% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.72% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.65% | 91.11% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.18% | 97.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.53% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.40% | 98.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.27% | 82.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.02% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6439390 |
| LOTUS | LTS0266910 |
| wikiData | Q105105112 |