Deca-4,6-diyne-1,3,8-triol
| Internal ID | 52177d02-ace9-4d43-8a34-23611f1a3672 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | deca-4,6-diyne-1,3,8-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O3/c1-2-9(12)5-3-4-6-10(13)7-8-11/h9-13H,2,7-8H2,1H3 |
| InChI Key | GIEADOWOBSYCOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14O3 |
| Molecular Weight | 182.22 g/mol |
| Exact Mass | 182.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9336 | 93.36% |
| Caco-2 | - | 0.7887 | 78.87% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6014 | 60.14% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9179 | 91.79% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9217 | 92.17% |
| P-glycoprotein inhibitior | - | 0.9746 | 97.46% |
| P-glycoprotein substrate | - | 0.8892 | 88.92% |
| CYP3A4 substrate | - | 0.6866 | 68.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7408 | 74.08% |
| CYP3A4 inhibition | - | 0.8378 | 83.78% |
| CYP2C9 inhibition | - | 0.8680 | 86.80% |
| CYP2C19 inhibition | - | 0.8323 | 83.23% |
| CYP2D6 inhibition | - | 0.9194 | 91.94% |
| CYP1A2 inhibition | - | 0.6800 | 68.00% |
| CYP2C8 inhibition | - | 0.9779 | 97.79% |
| CYP inhibitory promiscuity | - | 0.7965 | 79.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6819 | 68.19% |
| Eye corrosion | - | 0.7087 | 70.87% |
| Eye irritation | + | 0.6962 | 69.62% |
| Skin irritation | - | 0.5419 | 54.19% |
| Skin corrosion | - | 0.6955 | 69.55% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4664 | 46.64% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5067 | 50.67% |
| skin sensitisation | - | 0.9076 | 90.76% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5123 | 51.23% |
| Acute Oral Toxicity (c) | IV | 0.5246 | 52.46% |
| Estrogen receptor binding | - | 0.5480 | 54.80% |
| Androgen receptor binding | - | 0.6592 | 65.92% |
| Thyroid receptor binding | + | 0.6633 | 66.33% |
| Glucocorticoid receptor binding | - | 0.6345 | 63.45% |
| Aromatase binding | - | 0.5978 | 59.78% |
| PPAR gamma | - | 0.6048 | 60.48% |
| Honey bee toxicity | - | 0.9494 | 94.94% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8437 | 84.37% |
| Fish aquatic toxicity | - | 0.9685 | 96.85% |
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 | 92.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.31% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.48% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.23% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.82% | 93.31% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.55% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.26% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.23% | 87.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.90% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.58% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.85% | 97.79% |
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 | 14409344 |
| LOTUS | LTS0070145 |
| wikiData | Q105008907 |