(2R,5S)-2,3,4,5,6,7-Hexahydro-5-hydroxy-2-(1-octenyl)benzofuran-4-one
| Internal ID | c7c1c4df-4a24-41ef-9c14-7e4d8273d67d |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one |
| SMILES (Canonical) | CCCCCCC=CC1CC2=C(O1)CCC(C2=O)O |
| SMILES (Isomeric) | CCCCCC/C=C/[C@H]1CC2=C(O1)CC[C@@H](C2=O)O |
| InChI | InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-11-13-15(19-12)10-9-14(17)16(13)18/h7-8,12,14,17H,2-6,9-11H2,1H3/b8-7+/t12-,14-/m0/s1 |
| InChI Key | BUOPNNJIMAZXHO-FCSZMHKNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H24O3 |
| Molecular Weight | 264.36 g/mol |
| Exact Mass | 264.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5400 | 54.00% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6041 | 60.41% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.8751 | 87.51% |
| OATP1B3 inhibitior | + | 0.9775 | 97.75% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6320 | 63.20% |
| BSEP inhibitior | - | 0.5997 | 59.97% |
| P-glycoprotein inhibitior | - | 0.9088 | 90.88% |
| P-glycoprotein substrate | - | 0.7392 | 73.92% |
| CYP3A4 substrate | + | 0.5291 | 52.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | - | 0.7112 | 71.12% |
| CYP2C9 inhibition | - | 0.8651 | 86.51% |
| CYP2C19 inhibition | - | 0.5791 | 57.91% |
| CYP2D6 inhibition | - | 0.9143 | 91.43% |
| CYP1A2 inhibition | - | 0.6249 | 62.49% |
| CYP2C8 inhibition | - | 0.8267 | 82.67% |
| CYP inhibitory promiscuity | - | 0.7012 | 70.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5255 | 52.55% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.6818 | 68.18% |
| Skin irritation | + | 0.5910 | 59.10% |
| Skin corrosion | - | 0.9060 | 90.60% |
| Ames mutagenesis | - | 0.7737 | 77.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4068 | 40.68% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6674 | 66.74% |
| skin sensitisation | - | 0.7308 | 73.08% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5892 | 58.92% |
| Acute Oral Toxicity (c) | IV | 0.3690 | 36.90% |
| Estrogen receptor binding | + | 0.8001 | 80.01% |
| Androgen receptor binding | + | 0.5767 | 57.67% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8664 | 86.64% |
| Aromatase binding | - | 0.6452 | 64.52% |
| PPAR gamma | + | 0.7434 | 74.34% |
| Honey bee toxicity | - | 0.9490 | 94.90% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.8075 | 80.75% |
| Fish aquatic toxicity | + | 0.9670 | 96.70% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.54% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.33% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.92% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.16% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.03% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.30% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.17% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.15% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.64% | 95.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.16% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122372540 |
| LOTUS | LTS0119316 |
| wikiData | Q77385451 |