5-(Hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
| Internal ID | 30cd44c7-5903-4df3-b963-d45cf8e3474c |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol |
| SMILES (Canonical) | C(C1C(C(C(C2C1O2)O)O)O)O |
| SMILES (Isomeric) | C(C1C(C(C(C2C1O2)O)O)O)O |
| InChI | InChI=1S/C7H12O5/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2 |
| InChI Key | YQLWKYQDOQEWRD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H12O5 |
| Molecular Weight | 176.17 g/mol |
| Exact Mass | 176.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 93.40 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -2.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-(Hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxymethyl-7-oxabicyclo410heptane-234-triol.jpg "2D Structure of 5-(Hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5879 | 58.79% |
| Caco-2 | - | 0.9426 | 94.26% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4354 | 43.54% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9207 | 92.07% |
| OATP1B3 inhibitior | + | 0.9652 | 96.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9715 | 97.15% |
| P-glycoprotein inhibitior | - | 0.9796 | 97.96% |
| P-glycoprotein substrate | - | 0.9821 | 98.21% |
| CYP3A4 substrate | - | 0.6988 | 69.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7416 | 74.16% |
| CYP3A4 inhibition | - | 0.9102 | 91.02% |
| CYP2C9 inhibition | - | 0.9367 | 93.67% |
| CYP2C19 inhibition | - | 0.9219 | 92.19% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.8901 | 89.01% |
| CYP2C8 inhibition | - | 0.9736 | 97.36% |
| CYP inhibitory promiscuity | - | 0.9418 | 94.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6677 | 66.77% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9086 | 90.86% |
| Skin irritation | - | 0.6878 | 68.78% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7116 | 71.16% |
| Micronuclear | - | 0.6941 | 69.41% |
| Hepatotoxicity | - | 0.7290 | 72.90% |
| skin sensitisation | - | 0.7869 | 78.69% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6378 | 63.78% |
| Acute Oral Toxicity (c) | III | 0.3542 | 35.42% |
| Estrogen receptor binding | - | 0.9006 | 90.06% |
| Androgen receptor binding | - | 0.8161 | 81.61% |
| Thyroid receptor binding | - | 0.6405 | 64.05% |
| Glucocorticoid receptor binding | - | 0.7772 | 77.72% |
| Aromatase binding | - | 0.8612 | 86.12% |
| PPAR gamma | - | 0.8059 | 80.59% |
| Honey bee toxicity | - | 0.8445 | 84.45% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.8054 | 80.54% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.26% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.40% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.64% | 96.61% |
| CHEMBL3589 | P55263 | Adenosine kinase | 83.54% | 98.05% |
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 | 14559306 |
| LOTUS | LTS0231735 |
| wikiData | Q104201976 |