Methyl 2,4-dihydroxy-3-[3-(2-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl)propanoylamino]benzoate
| Internal ID | 542b347b-ce7f-4a64-8334-76f55c30b2e2 |
| 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-(2-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl)propanoylamino]benzoate |
| SMILES (Canonical) | CC12CC34CC1CC(C3C(C(=O)CC4O)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O)O2 |
| SMILES (Isomeric) | CC12CC34CC1CC(C3C(C(=O)CC4O)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O)O2 |
| InChI | InChI=1S/C25H31NO8/c1-23(7-6-18(30)26-19-14(27)5-4-13(20(19)31)22(32)33-3)16(28)9-17(29)25-10-12-8-15(21(23)25)34-24(12,2)11-25/h4-5,12,15,17,21,27,29,31H,6-11H2,1-3H3,(H,26,30) |
| InChI Key | VGVPNVYKDNAHLX-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) | 142.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Methyl 2,4-dihydroxy-3-[3-(2-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl)propanoylamino]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/cc940d00-863c-11ee-ae6e-d74b844c1c99.jpg "2D Structure of Methyl 2,4-dihydroxy-3-[3-(2-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl)propanoylamino]benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8328 | 83.28% |
| Caco-2 | - | 0.7626 | 76.26% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5389 | 53.89% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8384 | 83.84% |
| OATP1B3 inhibitior | + | 0.9182 | 91.82% |
| MATE1 inhibitior | - | 0.8446 | 84.46% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.7325 | 73.25% |
| P-glycoprotein inhibitior | - | 0.4622 | 46.22% |
| P-glycoprotein substrate | + | 0.6433 | 64.33% |
| CYP3A4 substrate | + | 0.6975 | 69.75% |
| CYP2C9 substrate | - | 0.5926 | 59.26% |
| CYP2D6 substrate | - | 0.8523 | 85.23% |
| CYP3A4 inhibition | - | 0.8938 | 89.38% |
| CYP2C9 inhibition | - | 0.7950 | 79.50% |
| CYP2C19 inhibition | - | 0.8443 | 84.43% |
| CYP2D6 inhibition | - | 0.8934 | 89.34% |
| CYP1A2 inhibition | - | 0.7952 | 79.52% |
| CYP2C8 inhibition | + | 0.6892 | 68.92% |
| CYP inhibitory promiscuity | - | 0.7792 | 77.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6383 | 63.83% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9511 | 95.11% |
| Skin irritation | - | 0.7746 | 77.46% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3980 | 39.80% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.8693 | 86.93% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7353 | 73.53% |
| Acute Oral Toxicity (c) | III | 0.5543 | 55.43% |
| Estrogen receptor binding | + | 0.8025 | 80.25% |
| Androgen receptor binding | + | 0.7255 | 72.55% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7920 | 79.20% |
| Aromatase binding | + | 0.7516 | 75.16% |
| PPAR gamma | + | 0.5884 | 58.84% |
| Honey bee toxicity | - | 0.7948 | 79.48% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9653 | 96.53% |
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 | 99.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.45% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.22% | 85.30% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.14% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.90% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.65% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.39% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.14% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.23% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.14% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.67% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.96% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.93% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.48% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.39% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.55% | 85.14% |
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 | 75966513 |
| LOTUS | LTS0005980 |
| wikiData | Q104199380 |