3-Octadecyl-4-tridecyloxetan-2-one
| Internal ID | 0b6068dd-e465-4815-a869-1d7b1eb71a62 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Beta propiolactones |
| IUPAC Name | 3-octadecyl-4-tridecyloxetan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-32-33(36-34(32)35)31-29-27-25-23-20-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3 |
| InChI Key | RKOCOEJHUKVQSU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H66O2 |
| Molecular Weight | 506.90 g/mol |
| Exact Mass | 506.50628134 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 16.20 |
| Atomic LogP (AlogP) | 11.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.6687 | 66.87% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4364 | 43.64% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.9275 | 92.75% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6929 | 69.29% |
| P-glycoprotein inhibitior | - | 0.5059 | 50.59% |
| P-glycoprotein substrate | - | 0.9040 | 90.40% |
| CYP3A4 substrate | - | 0.6118 | 61.18% |
| CYP2C9 substrate | + | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.8153 | 81.53% |
| CYP2C9 inhibition | - | 0.8632 | 86.32% |
| CYP2C19 inhibition | - | 0.7013 | 70.13% |
| CYP2D6 inhibition | - | 0.9203 | 92.03% |
| CYP1A2 inhibition | - | 0.6778 | 67.78% |
| CYP2C8 inhibition | - | 0.9490 | 94.90% |
| CYP inhibitory promiscuity | - | 0.9539 | 95.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5577 | 55.77% |
| Eye corrosion | - | 0.6843 | 68.43% |
| Eye irritation | + | 0.8090 | 80.90% |
| Skin irritation | + | 0.6098 | 60.98% |
| Skin corrosion | - | 0.8785 | 87.85% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6485 | 64.85% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5701 | 57.01% |
| skin sensitisation | - | 0.6238 | 62.38% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7838 | 78.38% |
| Acute Oral Toxicity (c) | III | 0.7113 | 71.13% |
| Estrogen receptor binding | + | 0.5912 | 59.12% |
| Androgen receptor binding | - | 0.5099 | 50.99% |
| Thyroid receptor binding | - | 0.6251 | 62.51% |
| Glucocorticoid receptor binding | - | 0.5896 | 58.96% |
| Aromatase binding | - | 0.6677 | 66.77% |
| PPAR gamma | - | 0.5535 | 55.35% |
| Honey bee toxicity | - | 0.9567 | 95.67% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7004 | 70.04% |
| Fish aquatic toxicity | + | 0.8933 | 89.33% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.63% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.98% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.43% | 96.09% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.19% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.90% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.99% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.06% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.17% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.10% | 94.73% |
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 | 72753760 |
| LOTUS | LTS0180045 |
| wikiData | Q104196691 |