Hept-4-trans-en,6-yne-2,3-diol
| Internal ID | c7c24fc0-8ef1-4721-b005-44007727958e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (E)-hept-4-en-6-yne-2,3-diol |
| SMILES (Canonical) | CC(C(C=CC#C)O)O |
| SMILES (Isomeric) | CC(C(/C=C/C#C)O)O |
| InChI | InChI=1S/C7H10O2/c1-3-4-5-7(9)6(2)8/h1,4-9H,2H3/b5-4+ |
| InChI Key | KTHGADVRJTUCAI-SNAWJCMRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H10O2 |
| Molecular Weight | 126.15 g/mol |
| Exact Mass | 126.068079557 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9734 | 97.34% |
| Caco-2 | - | 0.8384 | 83.84% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5063 | 50.63% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.9197 | 91.97% |
| OATP1B3 inhibitior | + | 0.9647 | 96.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9535 | 95.35% |
| P-glycoprotein inhibitior | - | 0.9855 | 98.55% |
| P-glycoprotein substrate | - | 0.9780 | 97.80% |
| CYP3A4 substrate | - | 0.6911 | 69.11% |
| CYP2C9 substrate | - | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8001 | 80.01% |
| CYP3A4 inhibition | - | 0.9230 | 92.30% |
| CYP2C9 inhibition | - | 0.7483 | 74.83% |
| CYP2C19 inhibition | - | 0.8847 | 88.47% |
| CYP2D6 inhibition | - | 0.9591 | 95.91% |
| CYP1A2 inhibition | - | 0.8161 | 81.61% |
| CYP2C8 inhibition | - | 0.9789 | 97.89% |
| CYP inhibitory promiscuity | - | 0.8058 | 80.58% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | + | 0.5983 | 59.83% |
| Carcinogenicity (trinary) | Non-required | 0.5760 | 57.60% |
| Eye corrosion | + | 0.8356 | 83.56% |
| Eye irritation | - | 0.6000 | 60.00% |
| Skin irritation | + | 0.7950 | 79.50% |
| Skin corrosion | + | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8383 | 83.83% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.5535 | 55.35% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5775 | 57.75% |
| Acute Oral Toxicity (c) | III | 0.7439 | 74.39% |
| Estrogen receptor binding | - | 0.9127 | 91.27% |
| Androgen receptor binding | - | 0.9318 | 93.18% |
| Thyroid receptor binding | - | 0.7530 | 75.30% |
| Glucocorticoid receptor binding | - | 0.8399 | 83.99% |
| Aromatase binding | - | 0.9242 | 92.42% |
| PPAR gamma | - | 0.8396 | 83.96% |
| Honey bee toxicity | - | 0.8827 | 88.27% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.7187 | 71.87% |
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 | 86.27% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.42% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.28% | 83.82% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.71% | 89.63% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.21% | 92.51% |
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 | 12051454 |
| LOTUS | LTS0025835 |
| wikiData | Q77377804 |