(2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one
| Internal ID | 2f2b490d-fa13-4180-a36f-727309d6fd59 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one |
| SMILES (Canonical) | CCCCCCCCCCCC(CC1CC(=O)C=C(O1)C)O |
| SMILES (Isomeric) | CCCCCCCCCCC[C@@H](C[C@H]1CC(=O)C=C(O1)C)O |
| InChI | InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-17(20)14-19-15-18(21)13-16(2)22-19/h13,17,19-20H,3-12,14-15H2,1-2H3/t17-,19-/m0/s1 |
| InChI Key | UJMNOSJXLDJKDE-HKUYNNGSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H34O3 |
| Molecular Weight | 310.50 g/mol |
| Exact Mass | 310.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-2s-2-hydroxytridecyl-6-methyl-23-dihydropyran-4-one.jpg "2D Structure of (2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.7411 | 74.11% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6797 | 67.97% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7370 | 73.70% |
| P-glycoprotein inhibitior | - | 0.7693 | 76.93% |
| P-glycoprotein substrate | - | 0.6638 | 66.38% |
| CYP3A4 substrate | + | 0.5062 | 50.62% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8399 | 83.99% |
| CYP3A4 inhibition | - | 0.6047 | 60.47% |
| CYP2C9 inhibition | - | 0.9051 | 90.51% |
| CYP2C19 inhibition | - | 0.6654 | 66.54% |
| CYP2D6 inhibition | - | 0.8995 | 89.95% |
| CYP1A2 inhibition | - | 0.8172 | 81.72% |
| CYP2C8 inhibition | - | 0.9298 | 92.98% |
| CYP inhibitory promiscuity | - | 0.8697 | 86.97% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6617 | 66.17% |
| Eye corrosion | - | 0.9388 | 93.88% |
| Eye irritation | - | 0.5345 | 53.45% |
| Skin irritation | - | 0.5448 | 54.48% |
| Skin corrosion | - | 0.9068 | 90.68% |
| Ames mutagenesis | - | 0.8783 | 87.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4203 | 42.03% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5039 | 50.39% |
| skin sensitisation | - | 0.5893 | 58.93% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5080 | 50.80% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5688 | 56.88% |
| Acute Oral Toxicity (c) | III | 0.6575 | 65.75% |
| Estrogen receptor binding | - | 0.5203 | 52.03% |
| Androgen receptor binding | - | 0.5721 | 57.21% |
| Thyroid receptor binding | + | 0.7693 | 76.93% |
| Glucocorticoid receptor binding | + | 0.7511 | 75.11% |
| Aromatase binding | - | 0.8105 | 81.05% |
| PPAR gamma | + | 0.6815 | 68.15% |
| Honey bee toxicity | - | 0.9659 | 96.59% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6418 | 64.18% |
| Fish aquatic toxicity | + | 0.8795 | 87.95% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.56% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.06% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.27% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.98% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.69% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.07% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.98% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.58% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.21% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.80% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.74% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.67% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.57% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.27% | 96.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.49% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.10% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.81% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.43% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.27% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.23% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.81% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.81% | 94.80% |
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 | 122181667 |
| LOTUS | LTS0110206 |
| wikiData | Q105274039 |