(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltritriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 73743e32-d4e5-4f74-86c6-c8475c0b2c4d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Alkyl glycosides > Simplexides |
| IUPAC Name | (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltritriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)C)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC(C)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)C)O[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O |
| InChI | InChI=1S/C47H92O11/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-37(32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4)55-46-44(54)42(52)45(39(34-49)57-46)58-47-43(53)41(51)40(50)38(33-48)56-47/h35-54H,5-34H2,1-4H3/t38-,39-,40+,41-,42+,43-,44-,45-,46+,47+/m0/s1 |
| InChI Key | QXHDDAUVOQFVSY-ORHIIKDBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C47H92O11 |
| Molecular Weight | 833.20 g/mol |
| Exact Mass | 832.66396375 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 13.00 |
| Atomic LogP (AlogP) | 8.23 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 36 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltritriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/356e0930-84f8-11ee-8388-7fabee71c20f.jpg "2D Structure of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltritriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8390 | 83.90% |
| Caco-2 | - | 0.8572 | 85.72% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.9286 | 92.86% |
| Subcellular localzation | Mitochondria | 0.8375 | 83.75% |
| OATP2B1 inhibitior | - | 0.5745 | 57.45% |
| OATP1B1 inhibitior | + | 0.9282 | 92.82% |
| OATP1B3 inhibitior | + | 0.8743 | 87.43% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5692 | 56.92% |
| P-glycoprotein inhibitior | + | 0.6544 | 65.44% |
| P-glycoprotein substrate | - | 0.8405 | 84.05% |
| CYP3A4 substrate | + | 0.5774 | 57.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8361 | 83.61% |
| CYP3A4 inhibition | - | 0.9062 | 90.62% |
| CYP2C9 inhibition | - | 0.8622 | 86.22% |
| CYP2C19 inhibition | - | 0.8814 | 88.14% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.9091 | 90.91% |
| CYP2C8 inhibition | - | 0.9075 | 90.75% |
| CYP inhibitory promiscuity | - | 0.9596 | 95.96% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7122 | 71.22% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8858 | 88.58% |
| Skin irritation | - | 0.8395 | 83.95% |
| Skin corrosion | - | 0.9705 | 97.05% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3623 | 36.23% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.8593 | 85.93% |
| skin sensitisation | - | 0.9140 | 91.40% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7648 | 76.48% |
| Acute Oral Toxicity (c) | III | 0.6044 | 60.44% |
| Estrogen receptor binding | + | 0.7303 | 73.03% |
| Androgen receptor binding | + | 0.5686 | 56.86% |
| Thyroid receptor binding | - | 0.5448 | 54.48% |
| Glucocorticoid receptor binding | - | 0.6093 | 60.93% |
| Aromatase binding | + | 0.6480 | 64.80% |
| PPAR gamma | + | 0.6446 | 64.46% |
| Honey bee toxicity | - | 0.7431 | 74.31% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7384 | 73.84% |
| Fish aquatic toxicity | + | 0.7983 | 79.83% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.87% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.78% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.30% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.78% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.75% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.21% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.57% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.07% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.61% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.48% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.53% | 92.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.92% | 98.10% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.63% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.32% | 96.00% |
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 | 71718461 |
| LOTUS | LTS0201138 |
| wikiData | Q105229602 |