9-(3-Hydroxy-6,8-dimethyldeca-2,4,6-trienoyl)-3-(2-hydroxypropyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
| Internal ID | f89a9290-73a6-43d0-b282-a4c13fc896a6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 9-(3-hydroxy-6,8-dimethyldeca-2,4,6-trienoyl)-3-(2-hydroxypropyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O7/c1-6-15(2)9-16(3)7-8-19(29)13-22(30)24-25-21-14-33-20(10-17(4)28)11-18(21)12-23(31)27(25,5)34-26(24)32/h7-9,11-15,17,24-25,28-29H,6,10H2,1-5H3 |
| InChI Key | FRERSNXTZNXIGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O7 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 9-(3-Hydroxy-6,8-dimethyldeca-2,4,6-trienoyl)-3-(2-hydroxypropyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2aa48340-846b-11ee-b2b0-cbee667591d3.jpg "2D Structure of 9-(3-Hydroxy-6,8-dimethyldeca-2,4,6-trienoyl)-3-(2-hydroxypropyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | - | 0.7453 | 74.53% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6576 | 65.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7986 | 79.86% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9760 | 97.60% |
| P-glycoprotein inhibitior | + | 0.7398 | 73.98% |
| P-glycoprotein substrate | + | 0.5474 | 54.74% |
| CYP3A4 substrate | + | 0.6568 | 65.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8883 | 88.83% |
| CYP3A4 inhibition | - | 0.5568 | 55.68% |
| CYP2C9 inhibition | - | 0.8578 | 85.78% |
| CYP2C19 inhibition | - | 0.9182 | 91.82% |
| CYP2D6 inhibition | - | 0.9538 | 95.38% |
| CYP1A2 inhibition | - | 0.9063 | 90.63% |
| CYP2C8 inhibition | + | 0.6675 | 66.75% |
| CYP inhibitory promiscuity | - | 0.8523 | 85.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.6040 | 60.40% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | + | 0.5582 | 55.82% |
| Skin corrosion | - | 0.8862 | 88.62% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3606 | 36.06% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7518 | 75.18% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7194 | 71.94% |
| Acute Oral Toxicity (c) | III | 0.5305 | 53.05% |
| Estrogen receptor binding | + | 0.7568 | 75.68% |
| Androgen receptor binding | + | 0.7565 | 75.65% |
| Thyroid receptor binding | + | 0.6177 | 61.77% |
| Glucocorticoid receptor binding | + | 0.8135 | 81.35% |
| Aromatase binding | + | 0.5227 | 52.27% |
| PPAR gamma | + | 0.7380 | 73.80% |
| Honey bee toxicity | - | 0.8436 | 84.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9136 | 91.36% |
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 | 97.30% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.61% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.97% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.80% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.28% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.49% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.11% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.49% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.23% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.85% | 93.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.48% | 85.30% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.09% | 92.97% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.63% | 99.17% |
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 | 72803317 |
| LOTUS | LTS0270995 |
| wikiData | Q104166701 |