3-Hexadecylidene-5-(hydroxymethyl)-5-methyloxolan-2-one
| Internal ID | 736cf545-6296-455b-994d-08208e52efa8 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 3-hexadecylidene-5-(hydroxymethyl)-5-methyloxolan-2-one |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC=C1CC(OC1=O)(C)CO |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC=C1CC(OC1=O)(C)CO |
| InChI | InChI=1S/C22H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-22(2,19-23)25-21(20)24/h17,23H,3-16,18-19H2,1-2H3 |
| InChI Key | PUKKHYJSOBFENT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H40O3 |
| Molecular Weight | 352.60 g/mol |
| Exact Mass | 352.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.7414 | 74.14% |
| Blood Brain Barrier | + | 0.6355 | 63.55% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7786 | 77.86% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.8742 | 87.42% |
| OATP1B3 inhibitior | + | 0.9578 | 95.78% |
| MATE1 inhibitior | - | 0.7412 | 74.12% |
| OCT2 inhibitior | - | 0.5070 | 50.70% |
| BSEP inhibitior | + | 0.5991 | 59.91% |
| P-glycoprotein inhibitior | - | 0.7198 | 71.98% |
| P-glycoprotein substrate | - | 0.9389 | 93.89% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.5797 | 57.97% |
| CYP2C9 inhibition | - | 0.8432 | 84.32% |
| CYP2C19 inhibition | - | 0.8390 | 83.90% |
| CYP2D6 inhibition | - | 0.9111 | 91.11% |
| CYP1A2 inhibition | - | 0.7264 | 72.64% |
| CYP2C8 inhibition | - | 0.8676 | 86.76% |
| CYP inhibitory promiscuity | - | 0.8366 | 83.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5947 | 59.47% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | + | 0.7127 | 71.27% |
| Skin irritation | - | 0.6351 | 63.51% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4173 | 41.73% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6614 | 66.14% |
| skin sensitisation | - | 0.7760 | 77.60% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7546 | 75.46% |
| Acute Oral Toxicity (c) | III | 0.6088 | 60.88% |
| Estrogen receptor binding | - | 0.6392 | 63.92% |
| Androgen receptor binding | - | 0.6567 | 65.67% |
| Thyroid receptor binding | + | 0.5844 | 58.44% |
| Glucocorticoid receptor binding | - | 0.5402 | 54.02% |
| Aromatase binding | - | 0.6487 | 64.87% |
| PPAR gamma | + | 0.5955 | 59.55% |
| Honey bee toxicity | - | 0.9810 | 98.10% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6772 | 67.72% |
| Fish aquatic toxicity | + | 0.9440 | 94.40% |
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 |
|---|---|---|---|---|
| CHEMBL299 | P17252 | Protein kinase C alpha | 99.31% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.54% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.33% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.60% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.30% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.07% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.17% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.07% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.66% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.89% | 86.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.07% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.51% | 94.73% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.53% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.15% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.73% | 96.95% |
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 | 72781552 |
| LOTUS | LTS0002669 |
| wikiData | Q104195441 |