2,10-Dimethyl 4-hydroxy-6-oxo-4-undecen-7-yne
| Internal ID | 77a8f68c-184e-42f0-ab4b-0748c6c2f934 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones |
| IUPAC Name | (Z)-4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one |
| SMILES (Canonical) | CC(C)CC#CC(=O)C=C(CC(C)C)O |
| SMILES (Isomeric) | CC(C)CC#CC(=O)/C=C(/CC(C)C)\O |
| InChI | InChI=1S/C13H20O2/c1-10(2)6-5-7-12(14)9-13(15)8-11(3)4/h9-11,15H,6,8H2,1-4H3/b13-9- |
| InChI Key | KVXQNMRFYGZVPU-LCYFTJDESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H20O2 |
| Molecular Weight | 208.30 g/mol |
| Exact Mass | 208.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (Z)-4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one |
| RefChem:80503 |
| CHEBI:200662 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.8361 | 83.61% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5964 | 59.64% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.9566 | 95.66% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8956 | 89.56% |
| P-glycoprotein inhibitior | - | 0.9523 | 95.23% |
| P-glycoprotein substrate | - | 0.9318 | 93.18% |
| CYP3A4 substrate | - | 0.6446 | 64.46% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8681 | 86.81% |
| CYP3A4 inhibition | - | 0.8866 | 88.66% |
| CYP2C9 inhibition | - | 0.9036 | 90.36% |
| CYP2C19 inhibition | - | 0.7521 | 75.21% |
| CYP2D6 inhibition | - | 0.9263 | 92.63% |
| CYP1A2 inhibition | - | 0.8055 | 80.55% |
| CYP2C8 inhibition | - | 0.9685 | 96.85% |
| CYP inhibitory promiscuity | - | 0.8291 | 82.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6142 | 61.42% |
| Eye corrosion | + | 0.6688 | 66.88% |
| Eye irritation | - | 0.5334 | 53.34% |
| Skin irritation | + | 0.6618 | 66.18% |
| Skin corrosion | - | 0.5078 | 50.78% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5543 | 55.43% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.7674 | 76.74% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.9275 | 92.75% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6286 | 62.86% |
| Acute Oral Toxicity (c) | III | 0.6254 | 62.54% |
| Estrogen receptor binding | - | 0.5913 | 59.13% |
| Androgen receptor binding | - | 0.5596 | 55.96% |
| Thyroid receptor binding | - | 0.5621 | 56.21% |
| Glucocorticoid receptor binding | - | 0.5145 | 51.45% |
| Aromatase binding | - | 0.6380 | 63.80% |
| PPAR gamma | - | 0.7629 | 76.29% |
| Honey bee toxicity | - | 0.8965 | 89.65% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.5227 | 52.27% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.24% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.12% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.75% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.60% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.44% | 99.17% |
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 | 139584097 |
| LOTUS | LTS0041706 |
| wikiData | Q77279606 |