(1R)-1-[(2S,4S)-4-(hydroxymethyl)-1,3-dioxolan-2-yl]heptadecan-1-ol
| Internal ID | 37a436d5-ac55-4adf-b067-72dee7b56ba5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (1R)-1-[(2S,4S)-4-(hydroxymethyl)-1,3-dioxolan-2-yl]heptadecan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)21-24-18-19(17-22)25-21/h19-23H,2-18H2,1H3/t19-,20+,21-/m0/s1 |
| InChI Key | UHYXGONBMPZBKP-HBMCJLEFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H42O4 |
| Molecular Weight | 358.60 g/mol |
| Exact Mass | 358.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of (1R)-1-[(2S,4S)-4-(hydroxymethyl)-1,3-dioxolan-2-yl]heptadecan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1r-1-2s4s-4-hydroxymethyl-13-dioxolan-2-ylheptadecan-1-ol.jpg "2D Structure of (1R)-1-[(2S,4S)-4-(hydroxymethyl)-1,3-dioxolan-2-yl]heptadecan-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8581 | 85.81% |
| Caco-2 | - | 0.6219 | 62.19% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5086 | 50.86% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9440 | 94.40% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9069 | 90.69% |
| P-glycoprotein inhibitior | - | 0.8343 | 83.43% |
| P-glycoprotein substrate | - | 0.7812 | 78.12% |
| CYP3A4 substrate | - | 0.5420 | 54.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7745 | 77.45% |
| CYP3A4 inhibition | - | 0.8460 | 84.60% |
| CYP2C9 inhibition | - | 0.8606 | 86.06% |
| CYP2C19 inhibition | - | 0.8227 | 82.27% |
| CYP2D6 inhibition | - | 0.9171 | 91.71% |
| CYP1A2 inhibition | - | 0.8445 | 84.45% |
| CYP2C8 inhibition | - | 0.8906 | 89.06% |
| CYP inhibitory promiscuity | - | 0.9280 | 92.80% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5580 | 55.80% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.5558 | 55.58% |
| Skin irritation | - | 0.7433 | 74.33% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.6183 | 61.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5575 | 55.75% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.7426 | 74.26% |
| skin sensitisation | - | 0.9501 | 95.01% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6964 | 69.64% |
| Acute Oral Toxicity (c) | III | 0.5563 | 55.63% |
| Estrogen receptor binding | - | 0.7136 | 71.36% |
| Androgen receptor binding | - | 0.6799 | 67.99% |
| Thyroid receptor binding | - | 0.5379 | 53.79% |
| Glucocorticoid receptor binding | - | 0.6071 | 60.71% |
| Aromatase binding | - | 0.7258 | 72.58% |
| PPAR gamma | - | 0.6234 | 62.34% |
| Honey bee toxicity | - | 0.9715 | 97.15% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5140 | 51.40% |
| Fish aquatic toxicity | - | 0.4370 | 43.70% |
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 | 97.44% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.51% | 97.79% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.29% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.22% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.10% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.70% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.93% | 92.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.31% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.18% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.02% | 91.11% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.88% | 91.81% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.72% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.12% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.98% | 85.94% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.08% | 92.88% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.70% | 97.47% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.39% | 90.24% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.86% | 80.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.49% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.15% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.63% | 92.08% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.50% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.05% | 100.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.60% | 97.50% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.21% | 87.45% |
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 | 162915658 |
| LOTUS | LTS0274367 |
| wikiData | Q105273177 |