9a-Methyl-3-octanoyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
| Internal ID | 63d2d598-8e55-4754-8976-ba71012c6beb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 9a-methyl-3-octanoyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione |
| SMILES (Canonical) | CCCCCCCC(=O)C1C2CC3=C(COC(=C3)C=CC)C(=O)C2(OC1=O)C |
| SMILES (Isomeric) | CCCCCCCC(=O)C1C2CC3=C(COC(=C3)C=CC)C(=O)C2(OC1=O)C |
| InChI | InChI=1S/C23H30O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12,18,20H,4,6-9,11,13-14H2,1-3H3 |
| InChI Key | AQTJNEHGKRUSLT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O5 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 9a-Methyl-3-octanoyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9a-methyl-3-octanoyl-6-prop-1-enyl-33a48-tetrahydrofuro32-gisochromene-29-dione.jpg "2D Structure of 9a-Methyl-3-octanoyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.6711 | 67.11% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8257 | 82.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8107 | 81.07% |
| OATP1B3 inhibitior | + | 0.9758 | 97.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8333 | 83.33% |
| P-glycoprotein inhibitior | + | 0.7121 | 71.21% |
| P-glycoprotein substrate | + | 0.5824 | 58.24% |
| CYP3A4 substrate | + | 0.6089 | 60.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | - | 0.6463 | 64.63% |
| CYP2C9 inhibition | - | 0.9236 | 92.36% |
| CYP2C19 inhibition | - | 0.9210 | 92.10% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | - | 0.8615 | 86.15% |
| CYP2C8 inhibition | - | 0.5731 | 57.31% |
| CYP inhibitory promiscuity | - | 0.8169 | 81.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4419 | 44.19% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9755 | 97.55% |
| Skin irritation | + | 0.6034 | 60.34% |
| Skin corrosion | - | 0.9089 | 90.89% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7588 | 75.88% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.8934 | 89.34% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5899 | 58.99% |
| Acute Oral Toxicity (c) | III | 0.6646 | 66.46% |
| Estrogen receptor binding | + | 0.6011 | 60.11% |
| Androgen receptor binding | + | 0.6940 | 69.40% |
| Thyroid receptor binding | - | 0.6767 | 67.67% |
| Glucocorticoid receptor binding | + | 0.8132 | 81.32% |
| Aromatase binding | - | 0.5722 | 57.22% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8823 | 88.23% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7278 | 72.78% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 97.79% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.14% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.42% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.03% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.84% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.00% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.85% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.83% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.78% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.58% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.55% | 92.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.45% | 85.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.21% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.66% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.91% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.82% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.64% | 96.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.82% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.78% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.55% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.42% | 93.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.37% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73191202 |
| LOTUS | LTS0028070 |
| wikiData | Q104917054 |