3-Hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
| Internal ID | 5f248c15-3f3c-4cc0-8389-54817d266d9f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h4-7,11-17H,2-3,8H2,1H3 |
| InChI Key | BMXTZUMHRVMCPL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H20O4 |
| Molecular Weight | 252.31 g/mol |
| Exact Mass | 252.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-Hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/3-hepta-13-dienyl-4-hydroxymethyl-7-oxabicyclo410hept-3-ene-25-diol.jpg "2D Structure of 3-Hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8382 | 83.82% |
| Caco-2 | - | 0.6952 | 69.52% |
| Blood Brain Barrier | + | 0.5049 | 50.49% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4796 | 47.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7922 | 79.22% |
| OATP1B3 inhibitior | + | 0.9545 | 95.45% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9303 | 93.03% |
| P-glycoprotein inhibitior | - | 0.9544 | 95.44% |
| P-glycoprotein substrate | - | 0.8887 | 88.87% |
| CYP3A4 substrate | - | 0.5735 | 57.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7585 | 75.85% |
| CYP3A4 inhibition | - | 0.8325 | 83.25% |
| CYP2C9 inhibition | - | 0.8267 | 82.67% |
| CYP2C19 inhibition | - | 0.8327 | 83.27% |
| CYP2D6 inhibition | - | 0.8655 | 86.55% |
| CYP1A2 inhibition | - | 0.8261 | 82.61% |
| CYP2C8 inhibition | - | 0.9076 | 90.76% |
| CYP inhibitory promiscuity | - | 0.6153 | 61.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6376 | 63.76% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | - | 0.9526 | 95.26% |
| Skin irritation | - | 0.6839 | 68.39% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4252 | 42.52% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7359 | 73.59% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7109 | 71.09% |
| Acute Oral Toxicity (c) | III | 0.5275 | 52.75% |
| Estrogen receptor binding | - | 0.5639 | 56.39% |
| Androgen receptor binding | - | 0.7742 | 77.42% |
| Thyroid receptor binding | - | 0.5421 | 54.21% |
| Glucocorticoid receptor binding | + | 0.5546 | 55.46% |
| Aromatase binding | - | 0.6302 | 63.02% |
| PPAR gamma | + | 0.7294 | 72.94% |
| Honey bee toxicity | - | 0.9157 | 91.57% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6148 | 61.48% |
| Fish aquatic toxicity | - | 0.3632 | 36.32% |
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 | 90.02% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.93% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.56% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.05% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.99% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.26% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72790071 |
| LOTUS | LTS0256706 |
| wikiData | Q103816865 |