2-But-2-enylideneheptane-1,3,4-triol
| Internal ID | e890f3d5-bbef-45fe-bbc5-742be72f6272 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 2-but-2-enylideneheptane-1,3,4-triol |
| SMILES (Canonical) | CCCC(C(C(=CC=CC)CO)O)O |
| SMILES (Isomeric) | CCCC(C(C(=CC=CC)CO)O)O |
| InChI | InChI=1S/C11H20O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3,5,7,10-14H,4,6,8H2,1-2H3 |
| InChI Key | LHCXNDUUQILQIH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H20O3 |
| Molecular Weight | 200.27 g/mol |
| Exact Mass | 200.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9008 | 90.08% |
| Caco-2 | + | 0.6412 | 64.12% |
| Blood Brain Barrier | + | 0.5255 | 52.55% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5833 | 58.33% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.8859 | 88.59% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8154 | 81.54% |
| BSEP inhibitior | - | 0.9100 | 91.00% |
| P-glycoprotein inhibitior | - | 0.9699 | 96.99% |
| P-glycoprotein substrate | - | 0.8307 | 83.07% |
| CYP3A4 substrate | - | 0.6171 | 61.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.8241 | 82.41% |
| CYP2C9 inhibition | - | 0.8073 | 80.73% |
| CYP2C19 inhibition | - | 0.8278 | 82.78% |
| CYP2D6 inhibition | - | 0.8320 | 83.20% |
| CYP1A2 inhibition | - | 0.7175 | 71.75% |
| CYP2C8 inhibition | - | 0.9729 | 97.29% |
| CYP inhibitory promiscuity | - | 0.8400 | 84.00% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6971 | 69.71% |
| Eye corrosion | - | 0.9530 | 95.30% |
| Eye irritation | - | 0.9488 | 94.88% |
| Skin irritation | - | 0.8054 | 80.54% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4856 | 48.56% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5426 | 54.26% |
| skin sensitisation | - | 0.7762 | 77.62% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6160 | 61.60% |
| Acute Oral Toxicity (c) | IV | 0.4819 | 48.19% |
| Estrogen receptor binding | - | 0.8361 | 83.61% |
| Androgen receptor binding | - | 0.8488 | 84.88% |
| Thyroid receptor binding | - | 0.6138 | 61.38% |
| Glucocorticoid receptor binding | - | 0.6099 | 60.99% |
| Aromatase binding | - | 0.8935 | 89.35% |
| PPAR gamma | - | 0.6975 | 69.75% |
| Honey bee toxicity | - | 0.9429 | 94.29% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8734 | 87.34% |
| Fish aquatic toxicity | - | 0.6433 | 64.33% |
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 | 94.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.57% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.02% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.94% | 87.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.50% | 92.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.04% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.00% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.36% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.10% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163084731 |
| LOTUS | LTS0230869 |
| wikiData | Q104170944 |