4,6-Decadiyne-1,3,8,10-tetraol
| Internal ID | 0f4ced7c-308b-4aa4-83f7-3006ba9df470 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | deca-4,6-diyne-1,3,8,10-tetrol |
| SMILES (Canonical) | C(CO)C(C#CC#CC(CCO)O)O |
| SMILES (Isomeric) | C(CO)C(C#CC#CC(CCO)O)O |
| InChI | InChI=1S/C10H14O4/c11-7-5-9(13)3-1-2-4-10(14)6-8-12/h9-14H,5-8H2 |
| InChI Key | QQFLOFUXZCJMMX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14O4 |
| Molecular Weight | 198.22 g/mol |
| Exact Mass | 198.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| RefChem:96604 |
| deca-4,6-diyne-1,3,8,10-tetrol |
| CHEBI:225291 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6424 | 64.24% |
| Caco-2 | - | 0.8763 | 87.63% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6114 | 61.14% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9573 | 95.73% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9437 | 94.37% |
| P-glycoprotein inhibitior | - | 0.9630 | 96.30% |
| P-glycoprotein substrate | - | 0.9588 | 95.88% |
| CYP3A4 substrate | - | 0.7473 | 74.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7177 | 71.77% |
| CYP3A4 inhibition | - | 0.8101 | 81.01% |
| CYP2C9 inhibition | - | 0.9001 | 90.01% |
| CYP2C19 inhibition | - | 0.8778 | 87.78% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.7714 | 77.14% |
| CYP2C8 inhibition | - | 0.9891 | 98.91% |
| CYP inhibitory promiscuity | - | 0.8758 | 87.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6484 | 64.84% |
| Eye corrosion | - | 0.7124 | 71.24% |
| Eye irritation | + | 0.6252 | 62.52% |
| Skin irritation | - | 0.5684 | 56.84% |
| Skin corrosion | - | 0.8031 | 80.31% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5156 | 51.56% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5600 | 56.00% |
| skin sensitisation | - | 0.9276 | 92.76% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5669 | 56.69% |
| Acute Oral Toxicity (c) | III | 0.3730 | 37.30% |
| Estrogen receptor binding | + | 0.5528 | 55.28% |
| Androgen receptor binding | - | 0.6206 | 62.06% |
| Thyroid receptor binding | + | 0.6232 | 62.32% |
| Glucocorticoid receptor binding | - | 0.6480 | 64.80% |
| Aromatase binding | - | 0.4944 | 49.44% |
| PPAR gamma | - | 0.5914 | 59.14% |
| Honey bee toxicity | - | 0.8744 | 87.44% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8668 | 86.68% |
| Fish aquatic toxicity | - | 0.9795 | 97.95% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.13% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.29% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.02% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101414097 |
| LOTUS | LTS0245659 |
| wikiData | Q77510213 |