3-[3-(5,9-Dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzamide
| Internal ID | 660f83ed-85b7-4b5c-906a-6aa623d88e46 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 3-[3-(5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28N2O6/c1-22(7-6-17(29)26-18-14(27)4-3-13(19(18)30)21(25)31)16(28)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,27,30H,6-7,9-11H2,1-2H3,(H2,25,31)(H,26,29) |
| InChI Key | KUDPXYYGDAJFNU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H28N2O6 |
| Molecular Weight | 440.50 g/mol |
| Exact Mass | 440.19473662 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[3-(5,9-Dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzamide](https://plantaedb.com/storage/docs/compounds/2023/11/2d73fcd0-8581-11ee-b855-295c528cb8de.jpg "2D Structure of 3-[3-(5,9-Dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9212 | 92.12% |
| Caco-2 | - | 0.7493 | 74.93% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6131 | 61.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8653 | 86.53% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.6624 | 66.24% |
| P-glycoprotein inhibitior | - | 0.4637 | 46.37% |
| P-glycoprotein substrate | + | 0.7002 | 70.02% |
| CYP3A4 substrate | + | 0.6699 | 66.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8735 | 87.35% |
| CYP3A4 inhibition | - | 0.8746 | 87.46% |
| CYP2C9 inhibition | - | 0.8104 | 81.04% |
| CYP2C19 inhibition | - | 0.7534 | 75.34% |
| CYP2D6 inhibition | - | 0.8673 | 86.73% |
| CYP1A2 inhibition | - | 0.8224 | 82.24% |
| CYP2C8 inhibition | + | 0.5722 | 57.22% |
| CYP inhibitory promiscuity | - | 0.7711 | 77.11% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5705 | 57.05% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9696 | 96.96% |
| Skin irritation | - | 0.7751 | 77.51% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4928 | 49.28% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8393 | 83.93% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9038 | 90.38% |
| Acute Oral Toxicity (c) | III | 0.5803 | 58.03% |
| Estrogen receptor binding | + | 0.7922 | 79.22% |
| Androgen receptor binding | + | 0.7126 | 71.26% |
| Thyroid receptor binding | + | 0.6845 | 68.45% |
| Glucocorticoid receptor binding | + | 0.7996 | 79.96% |
| Aromatase binding | + | 0.7034 | 70.34% |
| PPAR gamma | + | 0.6383 | 63.83% |
| Honey bee toxicity | - | 0.8489 | 84.89% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9710 | 97.10% |
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 | 99.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.41% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.26% | 94.45% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 92.15% | 91.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.09% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.41% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.34% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.89% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.54% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.88% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.89% | 95.89% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.77% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.77% | 89.34% |
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 | 163061504 |
| LOTUS | LTS0074523 |
| wikiData | Q104170602 |