(2R,3Z,3aR,6aR)-2-hydroxy-6a-(hydroxymethyl)-3-prop-2-enylidene-3aH-cyclopenta[b]furan-4-one
| Internal ID | 41044c6b-1b58-4c8a-a754-e885daa3bf77 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (2R,3Z,3aR,6aR)-2-hydroxy-6a-(hydroxymethyl)-3-prop-2-enylidene-3aH-cyclopenta[b]furan-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O4/c1-2-3-7-9-8(13)4-5-11(9,6-12)15-10(7)14/h2-5,9-10,12,14H,1,6H2/b7-3-/t9-,10+,11-/m0/s1 |
| InChI Key | NVVCRWXQDUOVSO-UYTHIWRKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2R,3Z,3aR,6aR)-2-hydroxy-6a-(hydroxymethyl)-3-prop-2-enylidene-3aH-cyclopenta[b]furan-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2r3z3ar6ar-2-hydroxy-6a-hydroxymethyl-3-prop-2-enylidene-3ah-cyclopentabfuran-4-one.jpg "2D Structure of (2R,3Z,3aR,6aR)-2-hydroxy-6a-(hydroxymethyl)-3-prop-2-enylidene-3aH-cyclopenta[b]furan-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9456 | 94.56% |
| Caco-2 | - | 0.5243 | 52.43% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6041 | 60.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8970 | 89.70% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9717 | 97.17% |
| P-glycoprotein inhibitior | - | 0.9815 | 98.15% |
| P-glycoprotein substrate | - | 0.9174 | 91.74% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.9338 | 93.38% |
| CYP2C9 inhibition | - | 0.8876 | 88.76% |
| CYP2C19 inhibition | - | 0.8798 | 87.98% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | - | 0.8253 | 82.53% |
| CYP2C8 inhibition | - | 0.8761 | 87.61% |
| CYP inhibitory promiscuity | - | 0.8398 | 83.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5508 | 55.08% |
| Eye corrosion | - | 0.9604 | 96.04% |
| Eye irritation | - | 0.5921 | 59.21% |
| Skin irritation | - | 0.6389 | 63.89% |
| Skin corrosion | - | 0.8721 | 87.21% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8065 | 80.65% |
| Micronuclear | - | 0.6541 | 65.41% |
| Hepatotoxicity | + | 0.6050 | 60.50% |
| skin sensitisation | - | 0.7853 | 78.53% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5414 | 54.14% |
| Acute Oral Toxicity (c) | III | 0.3974 | 39.74% |
| Estrogen receptor binding | - | 0.7036 | 70.36% |
| Androgen receptor binding | - | 0.6799 | 67.99% |
| Thyroid receptor binding | - | 0.5168 | 51.68% |
| Glucocorticoid receptor binding | - | 0.6299 | 62.99% |
| Aromatase binding | - | 0.6406 | 64.06% |
| PPAR gamma | + | 0.6027 | 60.27% |
| Honey bee toxicity | - | 0.8133 | 81.33% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6387 | 63.87% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.71% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.99% | 95.93% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.31% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.09% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.93% | 98.95% |
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 | 13970601 |
| LOTUS | LTS0108209 |
| wikiData | Q105186428 |