hydroxy-[[(3S,6S)-6-hydroxy-4,7,7-trimethyl-1-oxo-6,8-dihydro-3H-cyclopenta[e][2]benzofuran-3-yl]methoxy]-oxoazanium
| Internal ID | 47723f54-5ea8-4ccc-a555-ec7a4c160ca6 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | hydroxy-[[(3S,6S)-6-hydroxy-4,7,7-trimethyl-1-oxo-6,8-dihydro-3H-cyclopenta[e][2]benzofuran-3-yl]methoxy]-oxoazanium |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18NO6/c1-7-4-8-9(5-15(2,3)13(8)17)12-11(7)10(22-14(12)18)6-21-16(19)20/h4,10,13,17H,5-6H2,1-3H3,(H,19,20)/q+1/t10-,13-/m1/s1 |
| InChI Key | XLAPAMDTYHBCIK-ZWNOBZJWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18NO6+ |
| Molecular Weight | 308.31 g/mol |
| Exact Mass | 308.11341229 g/mol |
| Topological Polar Surface Area (TPSA) | 96.10 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of hydroxy-[[(3S,6S)-6-hydroxy-4,7,7-trimethyl-1-oxo-6,8-dihydro-3H-cyclopenta[e][2]benzofuran-3-yl]methoxy]-oxoazanium](https://plantaedb.com/storage/docs/compounds/2023/11/64f9c330-85f1-11ee-b424-bbc84fc44829.jpg "2D Structure of hydroxy-[[(3S,6S)-6-hydroxy-4,7,7-trimethyl-1-oxo-6,8-dihydro-3H-cyclopenta[e][2]benzofuran-3-yl]methoxy]-oxoazanium")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8660 | 86.60% |
| Caco-2 | - | 0.5540 | 55.40% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5792 | 57.92% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8976 | 89.76% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8524 | 85.24% |
| P-glycoprotein inhibitior | - | 0.8861 | 88.61% |
| P-glycoprotein substrate | - | 0.8032 | 80.32% |
| CYP3A4 substrate | + | 0.6484 | 64.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.7577 | 75.77% |
| CYP2C9 inhibition | - | 0.7281 | 72.81% |
| CYP2C19 inhibition | - | 0.7218 | 72.18% |
| CYP2D6 inhibition | - | 0.8953 | 89.53% |
| CYP1A2 inhibition | - | 0.6959 | 69.59% |
| CYP2C8 inhibition | - | 0.6600 | 66.00% |
| CYP inhibitory promiscuity | - | 0.7586 | 75.86% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.4870 | 48.70% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.8674 | 86.74% |
| Skin irritation | - | 0.7685 | 76.85% |
| Skin corrosion | - | 0.9187 | 91.87% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6957 | 69.57% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6475 | 64.75% |
| skin sensitisation | - | 0.8313 | 83.13% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6701 | 67.01% |
| Acute Oral Toxicity (c) | III | 0.5709 | 57.09% |
| Estrogen receptor binding | + | 0.6245 | 62.45% |
| Androgen receptor binding | + | 0.6626 | 66.26% |
| Thyroid receptor binding | + | 0.5779 | 57.79% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7330 | 73.30% |
| PPAR gamma | - | 0.6284 | 62.84% |
| Honey bee toxicity | - | 0.8679 | 86.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9648 | 96.48% |
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 | 96.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.94% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.18% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.28% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.25% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.76% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.08% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.06% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.37% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.84% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.54% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.46% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.37% | 86.92% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.12% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.26% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.02% | 93.04% |
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 | 102009882 |
| LOTUS | LTS0261482 |
| wikiData | Q105329812 |