(2R,3R,9S)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylic acid
| Internal ID | 0cb4d624-2c6f-4200-8192-6b30b6915e75 |
| Taxonomy | Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acids |
| IUPAC Name | (2R,3R,9S)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O5/c1-10(2)12-5-6-13-8-16(25-20(13)23)18(11(3)4)17-9-14(19(21)22)15(7-12)24-17/h8-9,12,16,18H,1,3,5-7H2,2,4H3,(H,21,22)/t12-,16+,18+/m0/s1 |
| InChI Key | MWPXGKCYXBBIKZ-BJOOFOGMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2R,3R,9S)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/637e2420-8649-11ee-9e23-652e37b538e6.jpg "2D Structure of (2R,3R,9S)-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.5442 | 54.42% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7872 | 78.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.9128 | 91.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8745 | 87.45% |
| P-glycoprotein inhibitior | - | 0.7329 | 73.29% |
| P-glycoprotein substrate | - | 0.7265 | 72.65% |
| CYP3A4 substrate | + | 0.5117 | 51.17% |
| CYP2C9 substrate | + | 0.6229 | 62.29% |
| CYP2D6 substrate | - | 0.9053 | 90.53% |
| CYP3A4 inhibition | - | 0.7401 | 74.01% |
| CYP2C9 inhibition | - | 0.6883 | 68.83% |
| CYP2C19 inhibition | - | 0.7666 | 76.66% |
| CYP2D6 inhibition | - | 0.8775 | 87.75% |
| CYP1A2 inhibition | + | 0.7062 | 70.62% |
| CYP2C8 inhibition | - | 0.6544 | 65.44% |
| CYP inhibitory promiscuity | - | 0.8962 | 89.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8925 | 89.25% |
| Carcinogenicity (trinary) | Non-required | 0.5189 | 51.89% |
| Eye corrosion | - | 0.9525 | 95.25% |
| Eye irritation | - | 0.8653 | 86.53% |
| Skin irritation | - | 0.6437 | 64.37% |
| Skin corrosion | - | 0.8822 | 88.22% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7090 | 70.90% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5782 | 57.82% |
| skin sensitisation | - | 0.7437 | 74.37% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5752 | 57.52% |
| Acute Oral Toxicity (c) | III | 0.3663 | 36.63% |
| Estrogen receptor binding | + | 0.5688 | 56.88% |
| Androgen receptor binding | + | 0.5223 | 52.23% |
| Thyroid receptor binding | - | 0.6592 | 65.92% |
| Glucocorticoid receptor binding | + | 0.7330 | 73.30% |
| Aromatase binding | - | 0.7127 | 71.27% |
| PPAR gamma | + | 0.7019 | 70.19% |
| Honey bee toxicity | - | 0.8765 | 87.65% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.96% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.35% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.87% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.91% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.24% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.90% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.19% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.14% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.05% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.76% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.74% | 95.62% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.68% | 87.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.09% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.50% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.20% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.60% | 97.05% |
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 | 101688926 |
| LOTUS | LTS0067113 |
| wikiData | Q105173723 |