Methyl 2,4-dihydroxy-3-[3-[9-hydroxy-9-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoate
| Internal ID | 2c9ac63f-01d9-46d9-9485-e071b8e13398 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | methyl 2,4-dihydroxy-3-[3-[9-hydroxy-9-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H31NO8/c1-23(8-7-19(30)26-20-16(28)4-3-15(21(20)31)22(32)34-2)17-11-14-5-9-24(17,10-6-18(23)29)12-25(14,33)13-27/h3-4,6,10,14,17,27-28,31,33H,5,7-9,11-13H2,1-2H3,(H,26,30) |
| InChI Key | UQTMBBQISVQTGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H31NO8 |
| Molecular Weight | 473.50 g/mol |
| Exact Mass | 473.20496695 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of Methyl 2,4-dihydroxy-3-[3-[9-hydroxy-9-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/aa7e9ef0-8566-11ee-9006-4fb8be46fec3.jpg "2D Structure of Methyl 2,4-dihydroxy-3-[3-[9-hydroxy-9-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8799 | 87.99% |
| Caco-2 | - | 0.8238 | 82.38% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5014 | 50.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8490 | 84.90% |
| OATP1B3 inhibitior | + | 0.9169 | 91.69% |
| MATE1 inhibitior | - | 0.7846 | 78.46% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | + | 0.8609 | 86.09% |
| P-glycoprotein inhibitior | - | 0.4615 | 46.15% |
| P-glycoprotein substrate | + | 0.6097 | 60.97% |
| CYP3A4 substrate | + | 0.7248 | 72.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.8442 | 84.42% |
| CYP2C9 inhibition | - | 0.8206 | 82.06% |
| CYP2C19 inhibition | - | 0.7355 | 73.55% |
| CYP2D6 inhibition | - | 0.8601 | 86.01% |
| CYP1A2 inhibition | - | 0.7690 | 76.90% |
| CYP2C8 inhibition | + | 0.7020 | 70.20% |
| CYP inhibitory promiscuity | - | 0.7712 | 77.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7037 | 70.37% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9534 | 95.34% |
| Skin irritation | - | 0.7601 | 76.01% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.6940 | 69.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5586 | 55.86% |
| skin sensitisation | - | 0.8815 | 88.15% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7215 | 72.15% |
| Acute Oral Toxicity (c) | III | 0.7055 | 70.55% |
| Estrogen receptor binding | + | 0.8067 | 80.67% |
| Androgen receptor binding | + | 0.7080 | 70.80% |
| Thyroid receptor binding | + | 0.5673 | 56.73% |
| Glucocorticoid receptor binding | + | 0.7989 | 79.89% |
| Aromatase binding | + | 0.6670 | 66.70% |
| PPAR gamma | + | 0.6502 | 65.02% |
| Honey bee toxicity | - | 0.8250 | 82.50% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9837 | 98.37% |
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 | 99.45% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.59% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.08% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.63% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.48% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.11% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.66% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.01% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.98% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.53% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.36% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.26% | 94.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.56% | 92.88% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.51% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.05% | 92.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.48% | 91.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.36% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.02% | 90.00% |
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 | 75966514 |
| LOTUS | LTS0138321 |
| wikiData | Q104198710 |