4-[[5-Hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
| Internal ID | 07ebeb11-b00f-4ab0-ada4-440c54491f0c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Glycosyl-amino acids |
| IUPAC Name | 4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid |
| SMILES (Canonical) | COC1=C(CC(CC1=O)(CO)O)NC(CCC(=O)O)COC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(CC(CC1=O)(CO)O)NC(CCC(=O)O)COC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI=1S/C19H31NO12/c1-30-17-10(4-19(29,8-22)5-11(17)23)20-9(2-3-13(24)25)7-31-18-16(28)15(27)14(26)12(6-21)32-18/h9,12,14-16,18,20-22,26-29H,2-8H2,1H3,(H,24,25) |
| InChI Key | LELNPYJXQDAQQF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H31NO12 |
| Molecular Weight | 465.40 g/mol |
| Exact Mass | 465.18462542 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -3.43 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 4-[[5-Hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4282ff20-8533-11ee-882c-652e6f4cdcae.jpg "2D Structure of 4-[[5-Hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9321 | 93.21% |
| Caco-2 | - | 0.8357 | 83.57% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6569 | 65.69% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8808 | 88.08% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7504 | 75.04% |
| P-glycoprotein inhibitior | - | 0.7795 | 77.95% |
| P-glycoprotein substrate | - | 0.7226 | 72.26% |
| CYP3A4 substrate | + | 0.6372 | 63.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8630 | 86.30% |
| CYP3A4 inhibition | - | 0.9523 | 95.23% |
| CYP2C9 inhibition | - | 0.8824 | 88.24% |
| CYP2C19 inhibition | - | 0.8629 | 86.29% |
| CYP2D6 inhibition | - | 0.9064 | 90.64% |
| CYP1A2 inhibition | - | 0.8876 | 88.76% |
| CYP2C8 inhibition | - | 0.8212 | 82.12% |
| CYP inhibitory promiscuity | - | 0.9191 | 91.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6146 | 61.46% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9547 | 95.47% |
| Skin irritation | - | 0.7616 | 76.16% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.7423 | 74.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4466 | 44.66% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.7194 | 71.94% |
| skin sensitisation | - | 0.8545 | 85.45% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5278 | 52.78% |
| Acute Oral Toxicity (c) | III | 0.6185 | 61.85% |
| Estrogen receptor binding | + | 0.6536 | 65.36% |
| Androgen receptor binding | - | 0.5794 | 57.94% |
| Thyroid receptor binding | + | 0.5212 | 52.12% |
| Glucocorticoid receptor binding | + | 0.6107 | 61.07% |
| Aromatase binding | + | 0.6097 | 60.97% |
| PPAR gamma | - | 0.4938 | 49.38% |
| Honey bee toxicity | - | 0.8219 | 82.19% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.6499 | 64.99% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.12% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.62% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.30% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.17% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.35% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.64% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.26% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.73% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.39% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.38% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.53% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.09% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.96% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.59% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.07% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.71% | 95.50% |
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 | 163020471 |
| LOTUS | LTS0274918 |
| wikiData | Q105150641 |