(2E,8E)-deca-2,8-dien-4,6-diyne-1,10-diol
| Internal ID | 69dd4c2a-1f53-4244-8147-9f81740e1324 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2E,8E)-deca-2,8-dien-4,6-diyne-1,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O2/c11-9-7-5-3-1-2-4-6-8-10-12/h5-8,11-12H,9-10H2/b7-5+,8-6+ |
| InChI Key | VUBHWNWEHZFTFD-KQQUZDAGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H10O2 |
| Molecular Weight | 162.18 g/mol |
| Exact Mass | 162.068079557 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9660 | 96.60% |
| Caco-2 | - | 0.6248 | 62.48% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4252 | 42.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9161 | 91.61% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9210 | 92.10% |
| P-glycoprotein inhibitior | - | 0.9663 | 96.63% |
| P-glycoprotein substrate | - | 0.9842 | 98.42% |
| CYP3A4 substrate | - | 0.7300 | 73.00% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7902 | 79.02% |
| CYP3A4 inhibition | - | 0.9314 | 93.14% |
| CYP2C9 inhibition | - | 0.8802 | 88.02% |
| CYP2C19 inhibition | - | 0.8568 | 85.68% |
| CYP2D6 inhibition | - | 0.9685 | 96.85% |
| CYP1A2 inhibition | - | 0.7191 | 71.91% |
| CYP2C8 inhibition | - | 0.9773 | 97.73% |
| CYP inhibitory promiscuity | - | 0.7771 | 77.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5883 | 58.83% |
| Carcinogenicity (trinary) | Non-required | 0.5128 | 51.28% |
| Eye corrosion | + | 0.9739 | 97.39% |
| Eye irritation | + | 0.7785 | 77.85% |
| Skin irritation | + | 0.8064 | 80.64% |
| Skin corrosion | + | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6781 | 67.81% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5268 | 52.68% |
| skin sensitisation | + | 0.4910 | 49.10% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5972 | 59.72% |
| Acute Oral Toxicity (c) | II | 0.4832 | 48.32% |
| Estrogen receptor binding | - | 0.8169 | 81.69% |
| Androgen receptor binding | - | 0.7681 | 76.81% |
| Thyroid receptor binding | - | 0.7024 | 70.24% |
| Glucocorticoid receptor binding | - | 0.6908 | 69.08% |
| Aromatase binding | - | 0.5999 | 59.99% |
| PPAR gamma | - | 0.7029 | 70.29% |
| Honey bee toxicity | - | 0.8524 | 85.24% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.7831 | 78.31% |
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 |
|---|---|---|---|---|
| No predicted targets yet! | ||||
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10057822 |
| LOTUS | LTS0117258 |
| wikiData | Q105293162 |