Trans-3-methyldodec-cis-6-en-4-olide
| Internal ID | 33069248-4ccc-42b6-8701-f218b36f11b7 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one |
| SMILES (Canonical) | CCCCCC=CCC1C(CC(=O)O1)C |
| SMILES (Isomeric) | CCCCC/C=C\C[C@H]1[C@@H](CC(=O)O1)C |
| InChI | InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-12-11(2)10-13(14)15-12/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7-/t11-,12+/m1/s1 |
| InChI Key | LHLQGGXPUHSSSP-WZIXFXTNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22O2 |
| Molecular Weight | 210.31 g/mol |
| Exact Mass | 210.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| (3R,4S,6Z)-3-Methyl-4-hydroxy-6-dodecenoic acid gamma-lactone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.7129 | 71.29% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.4877 | 48.77% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.8258 | 82.58% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7984 | 79.84% |
| P-glycoprotein inhibitior | - | 0.9598 | 95.98% |
| P-glycoprotein substrate | - | 0.8993 | 89.93% |
| CYP3A4 substrate | - | 0.5536 | 55.36% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.7787 | 77.87% |
| CYP2C9 inhibition | - | 0.9263 | 92.63% |
| CYP2C19 inhibition | - | 0.6835 | 68.35% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.5848 | 58.48% |
| CYP2C8 inhibition | - | 0.8986 | 89.86% |
| CYP inhibitory promiscuity | - | 0.7935 | 79.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6656 | 66.56% |
| Eye corrosion | - | 0.7795 | 77.95% |
| Eye irritation | + | 0.5969 | 59.69% |
| Skin irritation | + | 0.6932 | 69.32% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4727 | 47.27% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.6196 | 61.96% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6195 | 61.95% |
| Acute Oral Toxicity (c) | III | 0.7066 | 70.66% |
| Estrogen receptor binding | - | 0.8384 | 83.84% |
| Androgen receptor binding | - | 0.6952 | 69.52% |
| Thyroid receptor binding | - | 0.7194 | 71.94% |
| Glucocorticoid receptor binding | - | 0.4814 | 48.14% |
| Aromatase binding | - | 0.7144 | 71.44% |
| PPAR gamma | - | 0.5811 | 58.11% |
| Honey bee toxicity | - | 0.9500 | 95.00% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7353 | 73.53% |
| Fish aquatic toxicity | + | 0.9685 | 96.85% |
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 | 96.18% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.04% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.06% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.85% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.82% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.34% | 92.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.66% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.51% | 95.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.79% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.07% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.45% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.32% | 94.80% |
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compound!
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