(9S,10R)-9,10-Epoxy-1-heptadecene-4,6-diyne-3-one
| Internal ID | d1f8102e-a8d8-40dc-a878-dd7cd8102ddc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones |
| IUPAC Name | 8-[(2S,3R)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-one |
| SMILES (Canonical) | CCCCCCCC1C(O1)CC#CC#CC(=O)C=C |
| SMILES (Isomeric) | CCCCCCC[C@@H]1[C@@H](O1)CC#CC#CC(=O)C=C |
| InChI | InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3/t16-,17+/m1/s1 |
| InChI Key | WIONCQLWGYLTME-SJORKVTESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O2 |
| Molecular Weight | 258.35 g/mol |
| Exact Mass | 258.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 29.60 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.7084 | 70.84% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Plasma membrane | 0.6354 | 63.54% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8359 | 83.59% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7925 | 79.25% |
| P-glycoprotein inhibitior | - | 0.8542 | 85.42% |
| P-glycoprotein substrate | - | 0.6984 | 69.84% |
| CYP3A4 substrate | + | 0.5345 | 53.45% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8321 | 83.21% |
| CYP3A4 inhibition | - | 0.6878 | 68.78% |
| CYP2C9 inhibition | - | 0.7254 | 72.54% |
| CYP2C19 inhibition | - | 0.5366 | 53.66% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | + | 0.6968 | 69.68% |
| CYP2C8 inhibition | - | 0.6655 | 66.55% |
| CYP inhibitory promiscuity | - | 0.6918 | 69.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6319 | 63.19% |
| Eye corrosion | - | 0.5955 | 59.55% |
| Eye irritation | - | 0.6935 | 69.35% |
| Skin irritation | + | 0.7254 | 72.54% |
| Skin corrosion | - | 0.8634 | 86.34% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3852 | 38.52% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5404 | 54.04% |
| skin sensitisation | + | 0.7514 | 75.14% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.8104 | 81.04% |
| Acute Oral Toxicity (c) | III | 0.6704 | 67.04% |
| Estrogen receptor binding | + | 0.5836 | 58.36% |
| Androgen receptor binding | - | 0.5691 | 56.91% |
| Thyroid receptor binding | + | 0.5734 | 57.34% |
| Glucocorticoid receptor binding | + | 0.5933 | 59.33% |
| Aromatase binding | - | 0.6475 | 64.75% |
| PPAR gamma | - | 0.5236 | 52.36% |
| Honey bee toxicity | - | 0.9190 | 91.90% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7462 | 74.62% |
| Fish aquatic toxicity | + | 0.9759 | 97.59% |
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 | 95.82% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.17% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.36% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.55% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.54% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.82% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.53% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.92% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.56% | 97.25% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.07% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.80% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.73% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.43% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.36% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.15% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.12% | 100.00% |
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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| PubChem | 101341426 |
| NPASS | NPC253962 |
| LOTUS | LTS0097146 |
| wikiData | Q105306407 |