6a-Methyl-9-nonanoyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
| Internal ID | 7e8122b5-5b6c-4afa-ae78-894dfb576cda |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 6a-methyl-9-nonanoyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | CCCCCCCCC(=O)C1C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)C=CC |
| SMILES (Isomeric) | CCCCCCCCC(=O)C1C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)C=CC |
| InChI | InChI=1S/C24H30O5/c1-4-6-7-8-9-10-12-19(25)21-22-18-15-28-17(11-5-2)13-16(18)14-20(26)24(22,3)29-23(21)27/h5,11,13-15,21-22H,4,6-10,12H2,1-3H3 |
| InChI Key | MGXIYWIJISLRMT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O5 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 6a-Methyl-9-nonanoyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6a-methyl-9-nonanoyl-3-prop-1-enyl-99a-dihydrofuro23-hisochromene-68-dione.jpg "2D Structure of 6a-Methyl-9-nonanoyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.5833 | 58.33% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7469 | 74.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7698 | 76.98% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9057 | 90.57% |
| P-glycoprotein inhibitior | + | 0.8059 | 80.59% |
| P-glycoprotein substrate | - | 0.5140 | 51.40% |
| CYP3A4 substrate | + | 0.6286 | 62.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | - | 0.5438 | 54.38% |
| CYP2C9 inhibition | - | 0.9320 | 93.20% |
| CYP2C19 inhibition | - | 0.8953 | 89.53% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.7905 | 79.05% |
| CYP2C8 inhibition | + | 0.5549 | 55.49% |
| CYP inhibitory promiscuity | - | 0.8377 | 83.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4540 | 45.40% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9693 | 96.93% |
| Skin irritation | + | 0.6136 | 61.36% |
| Skin corrosion | - | 0.8614 | 86.14% |
| Ames mutagenesis | - | 0.6908 | 69.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8438 | 84.38% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5824 | 58.24% |
| skin sensitisation | - | 0.8438 | 84.38% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5259 | 52.59% |
| Acute Oral Toxicity (c) | III | 0.5403 | 54.03% |
| Estrogen receptor binding | + | 0.6628 | 66.28% |
| Androgen receptor binding | + | 0.6883 | 68.83% |
| Thyroid receptor binding | - | 0.6189 | 61.89% |
| Glucocorticoid receptor binding | + | 0.8078 | 80.78% |
| Aromatase binding | + | 0.5933 | 59.33% |
| PPAR gamma | + | 0.5424 | 54.24% |
| Honey bee toxicity | - | 0.9198 | 91.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7478 | 74.78% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 | 96.47% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.87% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.70% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.64% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.03% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.92% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.69% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.61% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.14% | 99.23% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.06% | 85.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.59% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.67% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.03% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.92% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.67% | 92.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.31% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.11% | 94.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.60% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163065344 |
| LOTUS | LTS0200595 |
| wikiData | Q104171683 |