5-(Hydroxymethyl)-5-methyl-3-(14-methylpentadecylidene)oxolan-2-one
| Internal ID | 4453c7b7-d020-434c-85d2-c37f448b82f6 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 5-(hydroxymethyl)-5-methyl-3-(14-methylpentadecylidene)oxolan-2-one |
| SMILES (Canonical) | CC(C)CCCCCCCCCCCCC=C1CC(OC1=O)(C)CO |
| SMILES (Isomeric) | CC(C)CCCCCCCCCCCCC=C1CC(OC1=O)(C)CO |
| InChI | InChI=1S/C22H40O3/c1-19(2)15-13-11-9-7-5-4-6-8-10-12-14-16-20-17-22(3,18-23)25-21(20)24/h16,19,23H,4-15,17-18H2,1-3H3 |
| InChI Key | MMCFPAFBIBXHTL-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 | 7.70 |
| Atomic LogP (AlogP) | 5.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.7224 | 72.24% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8219 | 82.19% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.7612 | 76.12% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6854 | 68.54% |
| P-glycoprotein inhibitior | - | 0.6936 | 69.36% |
| P-glycoprotein substrate | - | 0.8890 | 88.90% |
| CYP3A4 substrate | + | 0.5474 | 54.74% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.8883 | 88.83% |
| CYP3A4 inhibition | - | 0.6799 | 67.99% |
| CYP2C9 inhibition | - | 0.7909 | 79.09% |
| CYP2C19 inhibition | - | 0.8669 | 86.69% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.7698 | 76.98% |
| CYP2C8 inhibition | - | 0.9456 | 94.56% |
| CYP inhibitory promiscuity | - | 0.8931 | 89.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9428 | 94.28% |
| Carcinogenicity (trinary) | Non-required | 0.5931 | 59.31% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | + | 0.5288 | 52.88% |
| Skin irritation | - | 0.6348 | 63.48% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6682 | 66.82% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6565 | 65.65% |
| skin sensitisation | - | 0.7123 | 71.23% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6252 | 62.52% |
| Acute Oral Toxicity (c) | III | 0.6200 | 62.00% |
| Estrogen receptor binding | - | 0.7477 | 74.77% |
| Androgen receptor binding | - | 0.7008 | 70.08% |
| Thyroid receptor binding | + | 0.6680 | 66.80% |
| Glucocorticoid receptor binding | - | 0.5577 | 55.77% |
| Aromatase binding | - | 0.7837 | 78.37% |
| PPAR gamma | - | 0.5101 | 51.01% |
| Honey bee toxicity | - | 0.9557 | 95.57% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5567 | 55.67% |
| Fish aquatic toxicity | + | 0.9333 | 93.33% |
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 |
|---|---|---|---|---|
| CHEMBL299 | P17252 | Protein kinase C alpha | 98.75% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.06% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.08% | 94.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.30% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.20% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.33% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.24% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.62% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.39% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.83% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.42% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.41% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.02% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.90% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.58% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72816287 |
| LOTUS | LTS0132672 |
| wikiData | Q104171822 |