Trideca-3,11-dien-5,7,9-triyne-1,2,13-triol
| Internal ID | 97b8de81-f83c-4e9b-b54b-1e4a938686d2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | trideca-3,11-dien-5,7,9-triyne-1,2,13-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12O3/c14-11-9-7-5-3-1-2-4-6-8-10-13(16)12-15/h7-10,13-16H,11-12H2 |
| InChI Key | HRBLMIJITJUEFW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H12O3 |
| Molecular Weight | 216.23 g/mol |
| Exact Mass | 216.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9052 | 90.52% |
| Caco-2 | - | 0.9291 | 92.91% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6319 | 63.19% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8682 | 86.82% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8760 | 87.60% |
| P-glycoprotein inhibitior | - | 0.9290 | 92.90% |
| P-glycoprotein substrate | - | 0.9389 | 93.89% |
| CYP3A4 substrate | - | 0.6135 | 61.35% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7962 | 79.62% |
| CYP3A4 inhibition | - | 0.8849 | 88.49% |
| CYP2C9 inhibition | - | 0.9036 | 90.36% |
| CYP2C19 inhibition | - | 0.8391 | 83.91% |
| CYP2D6 inhibition | - | 0.9554 | 95.54% |
| CYP1A2 inhibition | - | 0.7755 | 77.55% |
| CYP2C8 inhibition | - | 0.9247 | 92.47% |
| CYP inhibitory promiscuity | - | 0.8727 | 87.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6417 | 64.17% |
| Carcinogenicity (trinary) | Non-required | 0.6910 | 69.10% |
| Eye corrosion | + | 0.5582 | 55.82% |
| Eye irritation | - | 0.8066 | 80.66% |
| Skin irritation | + | 0.5498 | 54.98% |
| Skin corrosion | + | 0.6834 | 68.34% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5891 | 58.91% |
| Micronuclear | - | 0.9568 | 95.68% |
| Hepatotoxicity | - | 0.6733 | 67.33% |
| skin sensitisation | + | 0.5291 | 52.91% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4571 | 45.71% |
| Acute Oral Toxicity (c) | III | 0.4112 | 41.12% |
| Estrogen receptor binding | - | 0.4903 | 49.03% |
| Androgen receptor binding | - | 0.7923 | 79.23% |
| Thyroid receptor binding | - | 0.5461 | 54.61% |
| Glucocorticoid receptor binding | + | 0.5733 | 57.33% |
| Aromatase binding | + | 0.6109 | 61.09% |
| PPAR gamma | - | 0.5444 | 54.44% |
| Honey bee toxicity | - | 0.7413 | 74.13% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.9359 | 93.59% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.97% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.55% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.51% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.83% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162975126 |
| LOTUS | LTS0191474 |
| wikiData | Q105032559 |