3-[3-(1-Hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid
| Internal ID | df34d2c5-dee8-4c77-b1e8-e796639536ed |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 3-[3-(1-hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O7/c1-3-4-5-6-7-8-18(24)20-17-12-14-11-15(9-10-19(25)26)29-13-16(14)21(27)23(17,2)30-22(20)28/h9-11,17-18,20,24H,3-8,12-13H2,1-2H3,(H,25,26) |
| InChI Key | WVBMAOWTMDWQTR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O7 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-[3-(1-Hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e81d6490-7f57-11ee-bf35-e95196c9919a.jpg "2D Structure of 3-[3-(1-Hydroxyoctyl)-9a-methyl-2,9-dioxo-3,3a,4,8-tetrahydrofuro[3,2-g]isochromen-6-yl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.7054 | 70.54% |
| Blood Brain Barrier | + | 0.6839 | 68.39% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8871 | 88.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8631 | 86.31% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5685 | 56.85% |
| BSEP inhibitior | + | 0.9259 | 92.59% |
| P-glycoprotein inhibitior | - | 0.4458 | 44.58% |
| P-glycoprotein substrate | + | 0.6160 | 61.60% |
| CYP3A4 substrate | + | 0.6384 | 63.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9014 | 90.14% |
| CYP3A4 inhibition | + | 0.5294 | 52.94% |
| CYP2C9 inhibition | - | 0.9169 | 91.69% |
| CYP2C19 inhibition | - | 0.9416 | 94.16% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.9290 | 92.90% |
| CYP2C8 inhibition | + | 0.4582 | 45.82% |
| CYP inhibitory promiscuity | - | 0.9138 | 91.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.5275 | 52.75% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9616 | 96.16% |
| Skin irritation | + | 0.7249 | 72.49% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5181 | 51.81% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5051 | 50.51% |
| skin sensitisation | - | 0.9190 | 91.90% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6508 | 65.08% |
| Acute Oral Toxicity (c) | III | 0.5095 | 50.95% |
| Estrogen receptor binding | + | 0.8260 | 82.60% |
| Androgen receptor binding | + | 0.7909 | 79.09% |
| Thyroid receptor binding | - | 0.6519 | 65.19% |
| Glucocorticoid receptor binding | + | 0.8148 | 81.48% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5924 | 59.24% |
| Honey bee toxicity | - | 0.8745 | 87.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5184 | 51.84% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.96% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.50% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.63% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.48% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.90% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.28% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.66% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.54% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.41% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.12% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.49% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.12% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.62% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.35% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.09% | 92.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.48% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.74% | 92.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.24% | 93.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.23% | 97.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.93% | 98.03% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.83% | 95.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.56% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.55% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.25% | 89.05% |
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 | 85346748 |
| LOTUS | LTS0120461 |
| wikiData | Q105313441 |