(R)-Tetradec-2-en-1,5-olide
| Internal ID | c9875403-f419-4034-a21b-e1917939a84d |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (2R)-2-nonyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CCCCCCCCCC1CC=CC(=O)O1 |
| SMILES (Isomeric) | CCCCCCCCC[C@@H]1CC=CC(=O)O1 |
| InChI | InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h9,12-13H,2-8,10-11H2,1H3/t13-/m1/s1 |
| InChI Key | CRCMEDPBLYDLQH-CYBMUJFWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H24O2 |
| Molecular Weight | 224.34 g/mol |
| Exact Mass | 224.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| C-14 massoia lactone |
| CRCMEDPBLYDLQH-CYBMUJFWSA-N |
| (2R)-2-nonyl-2,3-dihydropyran-6-one |
| (6R)-6-Nonyl-5,6-dihydro-2H-pyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7914 | 79.14% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.7488 | 74.88% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9312 | 93.12% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6113 | 61.13% |
| P-glycoprotein inhibitior | - | 0.9360 | 93.60% |
| P-glycoprotein substrate | - | 0.7383 | 73.83% |
| CYP3A4 substrate | - | 0.5785 | 57.85% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.9003 | 90.03% |
| CYP3A4 inhibition | - | 0.8765 | 87.65% |
| CYP2C9 inhibition | - | 0.9160 | 91.60% |
| CYP2C19 inhibition | - | 0.6152 | 61.52% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.5693 | 56.93% |
| CYP2C8 inhibition | - | 0.9381 | 93.81% |
| CYP inhibitory promiscuity | - | 0.8629 | 86.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6326 | 63.26% |
| Eye corrosion | + | 0.4913 | 49.13% |
| Eye irritation | + | 0.8699 | 86.99% |
| Skin irritation | + | 0.6683 | 66.83% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6811 | 68.11% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.5991 | 59.91% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.8698 | 86.98% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5903 | 59.03% |
| Acute Oral Toxicity (c) | III | 0.7391 | 73.91% |
| Estrogen receptor binding | - | 0.6136 | 61.36% |
| Androgen receptor binding | - | 0.7672 | 76.72% |
| Thyroid receptor binding | + | 0.6329 | 63.29% |
| Glucocorticoid receptor binding | + | 0.5852 | 58.52% |
| Aromatase binding | - | 0.6544 | 65.44% |
| PPAR gamma | + | 0.5649 | 56.49% |
| Honey bee toxicity | - | 0.9827 | 98.27% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7756 | 77.56% |
| Fish aquatic toxicity | + | 0.9064 | 90.64% |
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 | 97.01% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.17% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.16% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.10% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.79% | 97.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.58% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.19% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.07% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.97% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.87% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.32% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11629959 |
| LOTUS | LTS0100234 |
| wikiData | Q104968453 |