Methyl 2-(dimethylamino)-3-hydroxy-14-oxo-4,10-bis(prop-1-en-2-yl)-13,15,16-trioxatetracyclo[9.2.2.15,8.01,12]hexadeca-5,7-diene-7-carboxylate
| Internal ID | 431382ad-ad24-40a3-8dc0-0cc054c94b99 |
| Taxonomy | Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acid esters |
| IUPAC Name | methyl 2-(dimethylamino)-3-hydroxy-14-oxo-4,10-bis(prop-1-en-2-yl)-13,15,16-trioxatetracyclo[9.2.2.15,8.01,12]hexadeca-5,7-diene-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO7/c1-10(2)12-8-14-13(21(26)28-7)9-15(29-14)16(11(3)4)17(25)19(24(5)6)23-20(31-23)18(12)30-22(23)27/h9,12,16-20,25H,1,3,8H2,2,4-7H3 |
| InChI Key | UZZSPEOUXVSBLN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29NO7 |
| Molecular Weight | 431.50 g/mol |
| Exact Mass | 431.19440226 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of Methyl 2-(dimethylamino)-3-hydroxy-14-oxo-4,10-bis(prop-1-en-2-yl)-13,15,16-trioxatetracyclo[9.2.2.15,8.01,12]hexadeca-5,7-diene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/389428f0-8548-11ee-a158-d14632b78ecb.jpg "2D Structure of Methyl 2-(dimethylamino)-3-hydroxy-14-oxo-4,10-bis(prop-1-en-2-yl)-13,15,16-trioxatetracyclo[9.2.2.15,8.01,12]hexadeca-5,7-diene-7-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9054 | 90.54% |
| Caco-2 | - | 0.6399 | 63.99% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5007 | 50.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8877 | 88.77% |
| OATP1B3 inhibitior | + | 0.9114 | 91.14% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5208 | 52.08% |
| P-glycoprotein inhibitior | + | 0.5774 | 57.74% |
| P-glycoprotein substrate | + | 0.5867 | 58.67% |
| CYP3A4 substrate | + | 0.6456 | 64.56% |
| CYP2C9 substrate | - | 0.6014 | 60.14% |
| CYP2D6 substrate | - | 0.7946 | 79.46% |
| CYP3A4 inhibition | - | 0.6688 | 66.88% |
| CYP2C9 inhibition | - | 0.8035 | 80.35% |
| CYP2C19 inhibition | - | 0.6844 | 68.44% |
| CYP2D6 inhibition | - | 0.8792 | 87.92% |
| CYP1A2 inhibition | - | 0.6103 | 61.03% |
| CYP2C8 inhibition | - | 0.6352 | 63.52% |
| CYP inhibitory promiscuity | - | 0.8901 | 89.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4550 | 45.50% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9188 | 91.88% |
| Skin irritation | - | 0.7621 | 76.21% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5075 | 50.75% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6565 | 65.65% |
| skin sensitisation | - | 0.8026 | 80.26% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5699 | 56.99% |
| Acute Oral Toxicity (c) | III | 0.5601 | 56.01% |
| Estrogen receptor binding | + | 0.6629 | 66.29% |
| Androgen receptor binding | + | 0.6499 | 64.99% |
| Thyroid receptor binding | + | 0.5248 | 52.48% |
| Glucocorticoid receptor binding | + | 0.6842 | 68.42% |
| Aromatase binding | + | 0.5450 | 54.50% |
| PPAR gamma | + | 0.6792 | 67.92% |
| Honey bee toxicity | - | 0.7072 | 70.72% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9220 | 92.20% |
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 | 95.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.04% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.73% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.57% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.53% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.26% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.98% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.72% | 96.90% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.54% | 90.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.19% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.84% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.74% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.35% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.25% | 95.71% |
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 | 73808083 |
| LOTUS | LTS0146471 |
| wikiData | Q105282561 |