Pentadeca-3,9-dien-1-yne-6,7-diol
| Internal ID | 48022621-9b97-4ec6-b427-ba4a1369c808 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | pentadeca-3,9-dien-1-yne-6,7-diol |
| SMILES (Canonical) | CCCCCC=CCC(C(CC=CC#C)O)O |
| SMILES (Isomeric) | CCCCCC=CCC(C(CC=CC#C)O)O |
| InChI | InChI=1S/C15H24O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,6,9-11,14-17H,3,5,7-8,12-13H2,1H3 |
| InChI Key | SJGLRUGQQJDJDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.5232 | 52.32% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4212 | 42.12% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.7881 | 78.81% |
| OATP1B3 inhibitior | + | 0.9044 | 90.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6377 | 63.77% |
| P-glycoprotein inhibitior | - | 0.9297 | 92.97% |
| P-glycoprotein substrate | - | 0.9170 | 91.70% |
| CYP3A4 substrate | - | 0.6114 | 61.14% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.7784 | 77.84% |
| CYP3A4 inhibition | - | 0.8042 | 80.42% |
| CYP2C9 inhibition | - | 0.8577 | 85.77% |
| CYP2C19 inhibition | - | 0.8234 | 82.34% |
| CYP2D6 inhibition | - | 0.9066 | 90.66% |
| CYP1A2 inhibition | + | 0.7098 | 70.98% |
| CYP2C8 inhibition | - | 0.8406 | 84.06% |
| CYP inhibitory promiscuity | - | 0.7970 | 79.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.6696 | 66.96% |
| Eye corrosion | - | 0.5835 | 58.35% |
| Eye irritation | - | 0.9746 | 97.46% |
| Skin irritation | + | 0.5115 | 51.15% |
| Skin corrosion | - | 0.8447 | 84.47% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5272 | 52.72% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.7196 | 71.96% |
| skin sensitisation | + | 0.8000 | 80.00% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.8522 | 85.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7447 | 74.47% |
| Acute Oral Toxicity (c) | III | 0.4374 | 43.74% |
| Estrogen receptor binding | - | 0.6825 | 68.25% |
| Androgen receptor binding | - | 0.5618 | 56.18% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7790 | 77.90% |
| PPAR gamma | - | 0.5438 | 54.38% |
| Honey bee toxicity | - | 0.9848 | 98.48% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6146 | 61.46% |
| Fish aquatic toxicity | + | 0.8532 | 85.32% |
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 | 95.74% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.17% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.72% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.18% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.38% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.00% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.82% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.63% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.67% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.13% | 97.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.41% | 99.43% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.61% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.36% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.10% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.03% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.72% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162925820 |
| LOTUS | LTS0061495 |
| wikiData | Q105254285 |