3-(2-Hydroxy-6-methylphenyl)-6a-methyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione
| Internal ID | 4a12d116-952b-4376-aafc-a0745f142d54 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H28O6/c1-4-5-6-7-8-11-20(29)24-25-18-15-32-21(23-16(2)10-9-12-19(23)28)13-17(18)14-22(30)27(25,3)33-26(24)31/h9-10,12-15,28H,4-8,11H2,1-3H3 |
| InChI Key | PLQYMOBYQVRZFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O6 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.01 |
| 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-octanoylfuro[2,3-h]isochromene-6,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-hydroxy-6-methylphenyl-6a-methyl-9-octanoylfuro23-hisochromene-68-dione.jpg "2D Structure of 3-(2-Hydroxy-6-methylphenyl)-6a-methyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.5950 | 59.50% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8062 | 80.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8102 | 81.02% |
| OATP1B3 inhibitior | + | 0.8031 | 80.31% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9611 | 96.11% |
| P-glycoprotein inhibitior | + | 0.7749 | 77.49% |
| P-glycoprotein substrate | + | 0.6466 | 64.66% |
| CYP3A4 substrate | + | 0.6616 | 66.16% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8726 | 87.26% |
| CYP3A4 inhibition | - | 0.5101 | 51.01% |
| CYP2C9 inhibition | - | 0.7896 | 78.96% |
| CYP2C19 inhibition | - | 0.8167 | 81.67% |
| CYP2D6 inhibition | - | 0.9365 | 93.65% |
| CYP1A2 inhibition | - | 0.7199 | 71.99% |
| CYP2C8 inhibition | + | 0.7482 | 74.82% |
| CYP inhibitory promiscuity | - | 0.7107 | 71.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4438 | 44.38% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9054 | 90.54% |
| Skin irritation | - | 0.5952 | 59.52% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3815 | 38.15% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5171 | 51.71% |
| skin sensitisation | - | 0.8529 | 85.29% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5066 | 50.66% |
| Acute Oral Toxicity (c) | I | 0.4274 | 42.74% |
| Estrogen receptor binding | + | 0.8041 | 80.41% |
| Androgen receptor binding | + | 0.6946 | 69.46% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8571 | 85.71% |
| Aromatase binding | + | 0.6323 | 63.23% |
| PPAR gamma | + | 0.6466 | 64.66% |
| Honey bee toxicity | - | 0.9332 | 93.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7053 | 70.53% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.68% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.38% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.84% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.77% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.21% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.42% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.60% | 85.94% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.32% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.48% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.40% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.01% | 92.08% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.04% | 93.18% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.45% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.43% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.28% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815185 |
| LOTUS | LTS0016941 |
| wikiData | Q104194981 |