Dec-2-en-4,6-diyne-1,10-diol
| Internal ID | 516388b6-7184-4789-af46-fd04df267690 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | dec-2-en-4,6-diyne-1,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O2/c11-9-7-5-3-1-2-4-6-8-10-12/h5,7,11-12H,6,8-10H2 |
| InChI Key | YVJTWYSELDKYAJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H12O2 |
| Molecular Weight | 164.20 g/mol |
| Exact Mass | 164.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.31 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9643 | 96.43% |
| Caco-2 | - | 0.5795 | 57.95% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4548 | 45.48% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9266 | 92.66% |
| P-glycoprotein inhibitior | - | 0.9762 | 97.62% |
| P-glycoprotein substrate | - | 0.9261 | 92.61% |
| CYP3A4 substrate | - | 0.5942 | 59.42% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.7593 | 75.93% |
| CYP3A4 inhibition | - | 0.8779 | 87.79% |
| CYP2C9 inhibition | - | 0.8871 | 88.71% |
| CYP2C19 inhibition | - | 0.9034 | 90.34% |
| CYP2D6 inhibition | - | 0.9611 | 96.11% |
| CYP1A2 inhibition | - | 0.6709 | 67.09% |
| CYP2C8 inhibition | - | 0.8674 | 86.74% |
| CYP inhibitory promiscuity | - | 0.8630 | 86.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.5677 | 56.77% |
| Eye corrosion | + | 0.9547 | 95.47% |
| Eye irritation | + | 0.8011 | 80.11% |
| Skin irritation | + | 0.7463 | 74.63% |
| Skin corrosion | + | 0.7003 | 70.03% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6183 | 61.83% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6128 | 61.28% |
| skin sensitisation | + | 0.5813 | 58.13% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6837 | 68.37% |
| Acute Oral Toxicity (c) | II | 0.4667 | 46.67% |
| Estrogen receptor binding | - | 0.8136 | 81.36% |
| Androgen receptor binding | - | 0.7152 | 71.52% |
| Thyroid receptor binding | - | 0.6974 | 69.74% |
| Glucocorticoid receptor binding | - | 0.7271 | 72.71% |
| Aromatase binding | - | 0.7130 | 71.30% |
| PPAR gamma | - | 0.5657 | 56.57% |
| Honey bee toxicity | - | 0.8657 | 86.57% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8755 | 87.55% |
| Fish aquatic toxicity | - | 0.9399 | 93.99% |
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 | 85.10% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.86% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.55% | 87.45% |
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 | 162935711 |
| LOTUS | LTS0232716 |
| wikiData | Q105365455 |