3-(2-Hydroxy-6-methylphenyl)-6a-methyl-9-(2-methyloctanoyl)-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
| Internal ID | 2da5b950-ba25-4e64-99d9-88278e0c9cbb |
| Taxonomy | Benzenoids > Phenols > Cresols > Meta cresols |
| IUPAC Name | 3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-(2-methyloctanoyl)-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | CCCCCCC(C)C(=O)C1C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)C4=C(C=CC=C4O)C |
| SMILES (Isomeric) | CCCCCCC(C)C(=O)C1C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)C4=C(C=CC=C4O)C |
| InChI | InChI=1S/C28H32O6/c1-5-6-7-8-10-17(3)26(31)24-25-19-15-33-21(23-16(2)11-9-12-20(23)29)13-18(19)14-22(30)28(25,4)34-27(24)32/h9,11-15,17,24-25,29H,5-8,10H2,1-4H3 |
| InChI Key | XEFSOHOLRMCPDH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O6 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-(2-Hydroxy-6-methylphenyl)-6a-methyl-9-(2-methyloctanoyl)-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/27e97a60-8530-11ee-a7c8-55379f990541.jpg "2D Structure of 3-(2-Hydroxy-6-methylphenyl)-6a-methyl-9-(2-methyloctanoyl)-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | - | 0.6358 | 63.58% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7995 | 79.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8480 | 84.80% |
| OATP1B3 inhibitior | + | 0.8169 | 81.69% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9773 | 97.73% |
| P-glycoprotein inhibitior | + | 0.8106 | 81.06% |
| P-glycoprotein substrate | + | 0.6477 | 64.77% |
| CYP3A4 substrate | + | 0.6717 | 67.17% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8757 | 87.57% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6324 | 63.24% |
| CYP2C19 inhibition | - | 0.7352 | 73.52% |
| CYP2D6 inhibition | - | 0.9159 | 91.59% |
| CYP1A2 inhibition | - | 0.5927 | 59.27% |
| CYP2C8 inhibition | + | 0.6863 | 68.63% |
| CYP inhibitory promiscuity | - | 0.5718 | 57.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4482 | 44.82% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9492 | 94.92% |
| Skin irritation | - | 0.6111 | 61.11% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3919 | 39.19% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6001 | 60.01% |
| skin sensitisation | - | 0.8313 | 83.13% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5540 | 55.40% |
| Acute Oral Toxicity (c) | I | 0.4130 | 41.30% |
| Estrogen receptor binding | + | 0.6941 | 69.41% |
| Androgen receptor binding | + | 0.7800 | 78.00% |
| Thyroid receptor binding | + | 0.5598 | 55.98% |
| Glucocorticoid receptor binding | + | 0.8514 | 85.14% |
| Aromatase binding | + | 0.5731 | 57.31% |
| PPAR gamma | + | 0.6586 | 65.86% |
| Honey bee toxicity | - | 0.9383 | 93.83% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6437 | 64.37% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.14% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.11% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.82% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.21% | 97.79% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 89.14% | 91.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.44% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.24% | 97.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.22% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.64% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.15% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.61% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.25% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.23% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.75% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.56% | 94.75% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.39% | 93.18% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.31% | 93.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.87% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163089188 |
| LOTUS | LTS0224678 |
| wikiData | Q104200890 |