2-(1-Hydroxy-3-octadecoxypropan-2-yl)oxyoxane-3,4,5-triol
| Internal ID | b5fece8e-5cac-4d37-b002-1f128356365d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 2-(1-hydroxy-3-octadecoxypropan-2-yl)oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCOCC(CO)OC1C(C(C(CO1)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCOCC(CO)OC1C(C(C(CO1)O)O)O |
| InChI | InChI=1S/C26H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-20-22(19-27)33-26-25(30)24(29)23(28)21-32-26/h22-30H,2-21H2,1H3 |
| InChI Key | FWYMVGOUMYFSHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H52O7 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 476.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6722 | 67.22% |
| Caco-2 | - | 0.8387 | 83.87% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6701 | 67.01% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.9052 | 90.52% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7406 | 74.06% |
| P-glycoprotein inhibitior | - | 0.6496 | 64.96% |
| P-glycoprotein substrate | - | 0.7705 | 77.05% |
| CYP3A4 substrate | + | 0.5906 | 59.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8389 | 83.89% |
| CYP3A4 inhibition | - | 0.7982 | 79.82% |
| CYP2C9 inhibition | - | 0.9018 | 90.18% |
| CYP2C19 inhibition | - | 0.8196 | 81.96% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.8843 | 88.43% |
| CYP2C8 inhibition | - | 0.8185 | 81.85% |
| CYP inhibitory promiscuity | - | 0.9794 | 97.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7222 | 72.22% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8353 | 83.53% |
| Skin irritation | - | 0.7268 | 72.68% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.6987 | 69.87% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5974 | 59.74% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6770 | 67.70% |
| skin sensitisation | - | 0.8814 | 88.14% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7741 | 77.41% |
| Acute Oral Toxicity (c) | III | 0.5630 | 56.30% |
| Estrogen receptor binding | - | 0.4894 | 48.94% |
| Androgen receptor binding | - | 0.6935 | 69.35% |
| Thyroid receptor binding | - | 0.6358 | 63.58% |
| Glucocorticoid receptor binding | - | 0.6098 | 60.98% |
| Aromatase binding | - | 0.5502 | 55.02% |
| PPAR gamma | - | 0.5164 | 51.64% |
| Honey bee toxicity | - | 0.9347 | 93.47% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5073 | 50.73% |
| Fish aquatic toxicity | - | 0.4825 | 48.25% |
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 | 96.51% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.60% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.36% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.97% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.97% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.15% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.78% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.68% | 85.94% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.11% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.40% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.24% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.11% | 92.86% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 86.49% | 80.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.14% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.54% | 83.82% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.65% | 92.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.93% | 91.81% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.48% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.41% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.36% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.02% | 96.47% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 80.53% | 90.24% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.18% | 96.37% |
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 | 74421490 |
| LOTUS | LTS0173451 |
| wikiData | Q105003721 |