Oxysporone
| Internal ID | 3944743f-0f43-42b8-8986-2737ad09eec3 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (3aS,4R,7aS)-4-hydroxy-3,3a,4,7a-tetrahydrofuro[2,3-b]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H8O4/c8-5-1-2-10-7-4(5)3-6(9)11-7/h1-2,4-5,7-8H,3H2/t4-,5+,7-/m0/s1 |
| InChI Key | RJIMODGWTUNSPV-BFHQHQDPSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C7H8O4 |
| Molecular Weight | 156.14 g/mol |
| Exact Mass | 156.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (3aS,4R,7aS)-4-hydroxy-3,3a,4,7a-tetrahydrofuro[2,3-b]pyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | - | 0.6467 | 64.67% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6411 | 64.11% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9544 | 95.44% |
| P-glycoprotein inhibitior | - | 0.9776 | 97.76% |
| P-glycoprotein substrate | - | 0.9627 | 96.27% |
| CYP3A4 substrate | - | 0.6099 | 60.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8179 | 81.79% |
| CYP3A4 inhibition | - | 0.8212 | 82.12% |
| CYP2C9 inhibition | - | 0.9392 | 93.92% |
| CYP2C19 inhibition | - | 0.8891 | 88.91% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | - | 0.8522 | 85.22% |
| CYP2C8 inhibition | - | 0.9478 | 94.78% |
| CYP inhibitory promiscuity | - | 0.9744 | 97.44% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9719 | 97.19% |
| Carcinogenicity (trinary) | Non-required | 0.5304 | 53.04% |
| Eye corrosion | - | 0.7275 | 72.75% |
| Eye irritation | + | 0.8099 | 80.99% |
| Skin irritation | + | 0.5701 | 57.01% |
| Skin corrosion | - | 0.8874 | 88.74% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8611 | 86.11% |
| Micronuclear | + | 0.5359 | 53.59% |
| Hepatotoxicity | + | 0.6916 | 69.16% |
| skin sensitisation | - | 0.7697 | 76.97% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5792 | 57.92% |
| Acute Oral Toxicity (c) | I | 0.3032 | 30.32% |
| Estrogen receptor binding | - | 0.7912 | 79.12% |
| Androgen receptor binding | - | 0.9010 | 90.10% |
| Thyroid receptor binding | - | 0.8351 | 83.51% |
| Glucocorticoid receptor binding | - | 0.7101 | 71.01% |
| Aromatase binding | - | 0.9071 | 90.71% |
| PPAR gamma | - | 0.7352 | 73.52% |
| Honey bee toxicity | - | 0.8864 | 88.64% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.6466 | 64.66% |
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 | 89.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.64% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.53% | 89.00% |
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 | 14841096 |
| LOTUS | LTS0007851 |
| wikiData | Q77508400 |