1H-Indeno[5,6-c]furan-1-one, 3,5,6,7-tetrahydro-6,6,8-trimethyl-
| Internal ID | 16b4d420-98e1-4bb5-8eda-9ede551f1335 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 6,6,8-trimethyl-5,7-dihydro-3H-cyclopenta[f][2]benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16O2/c1-8-11-6-14(2,3)5-9(11)4-10-7-16-13(15)12(8)10/h4H,5-7H2,1-3H3 |
| InChI Key | YLKUFXOXKFXVPI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H16O2 |
| Molecular Weight | 216.27 g/mol |
| Exact Mass | 216.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 213010-99-2 |
| 1H-Indeno[5,6-c]furan-1-one, 3,5,6,7-tetrahydro-6,6,8-trimethyl- |
| YLKUFXOXKFXVPI-UHFFFAOYSA- |
| DTXSID00439992 |
| CHEBI:189397 |
| 6,6,8-trimethyl-5,7-dihydro-3H-cyclopenta[][2]benzouran-1-one |
| InChI=1/C14H16O2/c1-8-11-6-14(2,3)5-9(11)4-10-7-16-13(15)12(8)10/h4H,5-7H2,1-3H3 |
![2D Structure of 1H-Indeno[5,6-c]furan-1-one, 3,5,6,7-tetrahydro-6,6,8-trimethyl-](https://plantaedb.com/storage/docs/compounds/2023/11/1h-indeno56-cfuran-1-one-3567-tetrahydro-668-trimethyl-.jpg "2D Structure of 1H-Indeno[5,6-c]furan-1-one, 3,5,6,7-tetrahydro-6,6,8-trimethyl-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9394 | 93.94% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4986 | 49.86% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9498 | 94.98% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5769 | 57.69% |
| P-glycoprotein inhibitior | - | 0.9186 | 91.86% |
| P-glycoprotein substrate | - | 0.9026 | 90.26% |
| CYP3A4 substrate | + | 0.5051 | 50.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8463 | 84.63% |
| CYP3A4 inhibition | - | 0.9173 | 91.73% |
| CYP2C9 inhibition | - | 0.7067 | 70.67% |
| CYP2C19 inhibition | + | 0.5882 | 58.82% |
| CYP2D6 inhibition | - | 0.8976 | 89.76% |
| CYP1A2 inhibition | - | 0.5308 | 53.08% |
| CYP2C8 inhibition | - | 0.9300 | 93.00% |
| CYP inhibitory promiscuity | - | 0.9028 | 90.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6352 | 63.52% |
| Eye corrosion | - | 0.9229 | 92.29% |
| Eye irritation | + | 0.9324 | 93.24% |
| Skin irritation | - | 0.7592 | 75.92% |
| Skin corrosion | - | 0.9597 | 95.97% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6987 | 69.87% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6678 | 66.78% |
| skin sensitisation | - | 0.5959 | 59.59% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.8123 | 81.23% |
| Acute Oral Toxicity (c) | III | 0.6789 | 67.89% |
| Estrogen receptor binding | - | 0.7879 | 78.79% |
| Androgen receptor binding | + | 0.5908 | 59.08% |
| Thyroid receptor binding | - | 0.7247 | 72.47% |
| Glucocorticoid receptor binding | - | 0.7170 | 71.70% |
| Aromatase binding | - | 0.7736 | 77.36% |
| PPAR gamma | - | 0.5915 | 59.15% |
| Honey bee toxicity | - | 0.9219 | 92.19% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 94.87% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.49% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.03% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.06% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.12% | 93.40% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.41% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.90% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.65% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.13% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.70% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.97% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.77% | 94.80% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 83.01% | 98.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.94% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.18% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.70% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10443302 |
| LOTUS | LTS0035198 |
| wikiData | Q82256122 |