2-Hexadec-13-en-15-ynylcyclopropane-1-carboxylic acid
| Internal ID | bad1fabc-1843-4483-b8b1-ef8796f2fe46 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Cyclopropanecarboxylic acids and derivatives > Cyclopropanecarboxylic acids |
| IUPAC Name | 2-hexadec-13-en-15-ynylcyclopropane-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(18)20(21)22/h1,3-4,18-19H,5-17H2,(H,21,22) |
| InChI Key | QBBNHKUKSQCQFE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | - | 0.6688 | 66.88% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5213 | 52.13% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9018 | 90.18% |
| OATP1B3 inhibitior | + | 0.9165 | 91.65% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6923 | 69.23% |
| P-glycoprotein inhibitior | - | 0.8231 | 82.31% |
| P-glycoprotein substrate | - | 0.8645 | 86.45% |
| CYP3A4 substrate | - | 0.5633 | 56.33% |
| CYP2C9 substrate | + | 0.6173 | 61.73% |
| CYP2D6 substrate | - | 0.8619 | 86.19% |
| CYP3A4 inhibition | - | 0.9038 | 90.38% |
| CYP2C9 inhibition | - | 0.6832 | 68.32% |
| CYP2C19 inhibition | - | 0.8589 | 85.89% |
| CYP2D6 inhibition | - | 0.9539 | 95.39% |
| CYP1A2 inhibition | - | 0.5636 | 56.36% |
| CYP2C8 inhibition | - | 0.8238 | 82.38% |
| CYP inhibitory promiscuity | - | 0.9017 | 90.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6643 | 66.43% |
| Carcinogenicity (trinary) | Non-required | 0.5930 | 59.30% |
| Eye corrosion | + | 0.8352 | 83.52% |
| Eye irritation | - | 0.8738 | 87.38% |
| Skin irritation | + | 0.6471 | 64.71% |
| Skin corrosion | - | 0.8212 | 82.12% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7546 | 75.46% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5821 | 58.21% |
| skin sensitisation | + | 0.7421 | 74.21% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5121 | 51.21% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7828 | 78.28% |
| Acute Oral Toxicity (c) | III | 0.5304 | 53.04% |
| Estrogen receptor binding | + | 0.5911 | 59.11% |
| Androgen receptor binding | + | 0.6111 | 61.11% |
| Thyroid receptor binding | + | 0.6222 | 62.22% |
| Glucocorticoid receptor binding | + | 0.6883 | 68.83% |
| Aromatase binding | - | 0.6950 | 69.50% |
| PPAR gamma | + | 0.6847 | 68.47% |
| Honey bee toxicity | - | 0.9365 | 93.65% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6824 | 68.24% |
| Fish aquatic toxicity | + | 0.9605 | 96.05% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.75% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.29% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.00% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.26% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.93% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052357 |
| LOTUS | LTS0054534 |
| wikiData | Q105217718 |