(6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione
| Internal ID | 3185f882-691a-4912-8910-0815e24e803b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H30O6/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/h9,11-15,17,29H,5-8,10H2,1-4H3/t17-,28+/m1/s1 |
| InChI Key | BNPNEDGQFYVZTE-UULLZXFKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H30O6 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4b848980-8662-11ee-9d57-ad52fa0f5769.jpg "2D Structure of (6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | - | 0.5905 | 59.05% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7995 | 79.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8447 | 84.47% |
| OATP1B3 inhibitior | + | 0.8169 | 81.69% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9830 | 98.30% |
| P-glycoprotein inhibitior | + | 0.8204 | 82.04% |
| P-glycoprotein substrate | + | 0.6657 | 66.57% |
| CYP3A4 substrate | + | 0.6677 | 66.77% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| 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 | + | 0.6770 | 67.70% |
| CYP inhibitory promiscuity | - | 0.5718 | 57.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4482 | 44.82% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | - | 0.6111 | 61.11% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3851 | 38.51% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5247 | 52.47% |
| skin sensitisation | - | 0.8313 | 83.13% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4502 | 45.02% |
| Acute Oral Toxicity (c) | I | 0.4130 | 41.30% |
| Estrogen receptor binding | + | 0.7279 | 72.79% |
| Androgen receptor binding | + | 0.7637 | 76.37% |
| Thyroid receptor binding | + | 0.5456 | 54.56% |
| Glucocorticoid receptor binding | + | 0.8099 | 80.99% |
| Aromatase binding | + | 0.5437 | 54.37% |
| PPAR gamma | + | 0.6370 | 63.70% |
| Honey bee toxicity | - | 0.9315 | 93.15% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6413 | 64.13% |
| 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 | 98.77% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.97% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.96% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.56% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.57% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.39% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.71% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.88% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.04% | 94.80% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.83% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.77% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.78% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.69% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.44% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.20% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.70% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.78% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.62% | 93.18% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.11% | 93.31% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.11% | 95.50% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.73% | 91.38% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.07% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.45% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.85% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162858713 |
| LOTUS | LTS0217350 |
| wikiData | Q104938959 |