2-But-2-enylidenepentane-1,3,4-triol
| Internal ID | d3de04ac-bbc1-48f6-90e2-9fae504c183d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 2-but-2-enylidenepentane-1,3,4-triol |
| SMILES (Canonical) | CC=CC=C(CO)C(C(C)O)O |
| SMILES (Isomeric) | CC=CC=C(CO)C(C(C)O)O |
| InChI | InChI=1S/C9H16O3/c1-3-4-5-8(6-10)9(12)7(2)11/h3-5,7,9-12H,6H2,1-2H3 |
| InChI Key | RRFNHQIEVWBAEI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H16O3 |
| Molecular Weight | 172.22 g/mol |
| Exact Mass | 172.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8199 | 81.99% |
| Caco-2 | - | 0.6012 | 60.12% |
| Blood Brain Barrier | + | 0.6149 | 61.49% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5667 | 56.67% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8938 | 89.38% |
| OATP1B3 inhibitior | + | 0.9562 | 95.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.9242 | 92.42% |
| P-glycoprotein inhibitior | - | 0.9805 | 98.05% |
| P-glycoprotein substrate | - | 0.9161 | 91.61% |
| CYP3A4 substrate | - | 0.6596 | 65.96% |
| CYP2C9 substrate | - | 0.8144 | 81.44% |
| CYP2D6 substrate | - | 0.8000 | 80.00% |
| CYP3A4 inhibition | - | 0.8763 | 87.63% |
| CYP2C9 inhibition | - | 0.7547 | 75.47% |
| CYP2C19 inhibition | - | 0.8397 | 83.97% |
| CYP2D6 inhibition | - | 0.8823 | 88.23% |
| CYP1A2 inhibition | - | 0.7399 | 73.99% |
| CYP2C8 inhibition | - | 0.9812 | 98.12% |
| CYP inhibitory promiscuity | - | 0.7238 | 72.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.6832 | 68.32% |
| Eye corrosion | - | 0.9483 | 94.83% |
| Eye irritation | - | 0.9542 | 95.42% |
| Skin irritation | - | 0.6992 | 69.92% |
| Skin corrosion | - | 0.8979 | 89.79% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6024 | 60.24% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7594 | 75.94% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4787 | 47.87% |
| Acute Oral Toxicity (c) | IV | 0.4816 | 48.16% |
| Estrogen receptor binding | - | 0.9311 | 93.11% |
| Androgen receptor binding | - | 0.8819 | 88.19% |
| Thyroid receptor binding | - | 0.6798 | 67.98% |
| Glucocorticoid receptor binding | - | 0.5539 | 55.39% |
| Aromatase binding | - | 0.9077 | 90.77% |
| PPAR gamma | - | 0.7753 | 77.53% |
| Honey bee toxicity | - | 0.9211 | 92.11% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.9300 | 93.00% |
| Fish aquatic toxicity | - | 0.7028 | 70.28% |
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 | 91.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.33% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.36% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.81% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73817056 |
| LOTUS | LTS0234587 |
| wikiData | Q104196868 |