Hex(?1-4)3-deoxy-Oct2ulo-onic
| Internal ID | e57cde44-df7b-4d16-ab29-2a39b3a84cfe |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 6-(1,2-dihydroxyethyl)-2,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | C1C(C(C(OC1(C(=O)O)O)C(CO)O)O)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | C1C(C(C(OC1(C(=O)O)O)C(CO)O)O)OC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI=1S/C14H24O13/c15-2-4(17)11-8(19)5(1-14(24,27-11)13(22)23)25-12-10(21)9(20)7(18)6(3-16)26-12/h4-12,15-21,24H,1-3H2,(H,22,23) |
| InChI Key | DUZKJPNVBIBICC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H24O13 |
| Molecular Weight | 400.33 g/mol |
| Exact Mass | 400.12169082 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | -4.40 |
| Atomic LogP (AlogP) | -5.55 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9632 | 96.32% |
| Caco-2 | - | 0.9088 | 90.88% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7365 | 73.65% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9279 | 92.79% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8672 | 86.72% |
| P-glycoprotein inhibitior | - | 0.9011 | 90.11% |
| P-glycoprotein substrate | - | 0.8874 | 88.74% |
| CYP3A4 substrate | + | 0.5786 | 57.86% |
| CYP2C9 substrate | - | 0.8043 | 80.43% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.9590 | 95.90% |
| CYP2C9 inhibition | - | 0.9598 | 95.98% |
| CYP2C19 inhibition | - | 0.9481 | 94.81% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.9689 | 96.89% |
| CYP2C8 inhibition | - | 0.8720 | 87.20% |
| CYP inhibitory promiscuity | - | 0.9638 | 96.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7132 | 71.32% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9511 | 95.11% |
| Skin irritation | - | 0.8749 | 87.49% |
| Skin corrosion | - | 0.9622 | 96.22% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4882 | 48.82% |
| Micronuclear | - | 0.7541 | 75.41% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.9305 | 93.05% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6179 | 61.79% |
| Acute Oral Toxicity (c) | IV | 0.5270 | 52.70% |
| Estrogen receptor binding | - | 0.5237 | 52.37% |
| Androgen receptor binding | - | 0.5726 | 57.26% |
| Thyroid receptor binding | + | 0.5922 | 59.22% |
| Glucocorticoid receptor binding | - | 0.6043 | 60.43% |
| Aromatase binding | + | 0.7056 | 70.56% |
| PPAR gamma | - | 0.5180 | 51.80% |
| Honey bee toxicity | - | 0.6780 | 67.80% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.8783 | 87.83% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.41% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.66% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.02% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.14% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.70% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.03% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.89% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.32% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.33% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.50% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.10% | 91.24% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.89% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.18% | 99.17% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.52% | 92.32% |
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 | 162945772 |
| LOTUS | LTS0190311 |
| wikiData | Q104989742 |