2,3-Dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one
| Internal ID | e9dac227-9c55-4f6e-a898-09e162c2df91 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one |
| SMILES (Canonical) | CCCCCCCCCCCCC(C1(C(C(CC1=O)OC)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCC(C1(C(C(CC1=O)OC)O)O)O |
| InChI | InChI=1S/C19H36O5/c1-3-4-5-6-7-8-9-10-11-12-13-16(20)19(23)17(21)14-15(24-2)18(19)22/h15-16,18,20,22-23H,3-14H2,1-2H3 |
| InChI Key | XFXXIWXKQFLSOS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H36O5 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9108 | 91.08% |
| Caco-2 | - | 0.6147 | 61.47% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7393 | 73.93% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9566 | 95.66% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7093 | 70.93% |
| P-glycoprotein inhibitior | - | 0.7526 | 75.26% |
| P-glycoprotein substrate | - | 0.6231 | 62.31% |
| CYP3A4 substrate | + | 0.5429 | 54.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.8864 | 88.64% |
| CYP2C9 inhibition | - | 0.7596 | 75.96% |
| CYP2C19 inhibition | - | 0.7532 | 75.32% |
| CYP2D6 inhibition | - | 0.9028 | 90.28% |
| CYP1A2 inhibition | - | 0.7450 | 74.50% |
| CYP2C8 inhibition | - | 0.9346 | 93.46% |
| CYP inhibitory promiscuity | - | 0.9664 | 96.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7261 | 72.61% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8591 | 85.91% |
| Skin irritation | - | 0.5891 | 58.91% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4586 | 45.86% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6058 | 60.58% |
| skin sensitisation | - | 0.7414 | 74.14% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7535 | 75.35% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6280 | 62.80% |
| Acute Oral Toxicity (c) | III | 0.4418 | 44.18% |
| Estrogen receptor binding | - | 0.5970 | 59.70% |
| Androgen receptor binding | - | 0.4934 | 49.34% |
| Thyroid receptor binding | + | 0.7016 | 70.16% |
| Glucocorticoid receptor binding | + | 0.6062 | 60.62% |
| Aromatase binding | - | 0.6554 | 65.54% |
| PPAR gamma | + | 0.5513 | 55.13% |
| Honey bee toxicity | - | 0.9502 | 95.02% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8345 | 83.45% |
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 | 97.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.97% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.22% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.06% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.82% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.24% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.40% | 97.25% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.98% | 92.68% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.88% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.52% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.42% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.24% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.19% | 93.31% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.66% | 97.79% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.43% | 91.81% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.67% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.32% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.13% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.11% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.35% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.23% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.87% | 92.88% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.54% | 85.94% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.49% | 90.08% |
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 | 69805817 |
| LOTUS | LTS0042696 |
| wikiData | Q104200948 |