1,5,11,13-Tetramethyl-16-methylidene-2,17-dioxo-1,4,5,7a,8,9,10,11,12,13,14,15a-dodecahydro-2h-1,14-ethanofuro[2,3-o][2]benzoxacycloundecine-6-carboxylic acid
| Internal ID | 41a2c5ad-e2fb-4d59-a4c4-f6237279e7e1 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O6/c1-12-7-6-8-16-10-17(20(26)27)14(3)11-24(16)21-23(5,22(28)30-24)19(25)15(4)18(29-21)13(2)9-12/h10,12-14,16,18,21H,4,6-9,11H2,1-3,5H3,(H,26,27) |
| InChI Key | KQZIMLFKBWIOJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 3,10,12,16-Tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid |
| DTXSID90912123 |
![2D Structure of 1,5,11,13-Tetramethyl-16-methylidene-2,17-dioxo-1,4,5,7a,8,9,10,11,12,13,14,15a-dodecahydro-2h-1,14-ethanofuro[2,3-o][2]benzoxacycloundecine-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8e813e20-81f6-11ee-a728-c37e588ca057.jpg "2D Structure of 1,5,11,13-Tetramethyl-16-methylidene-2,17-dioxo-1,4,5,7a,8,9,10,11,12,13,14,15a-dodecahydro-2h-1,14-ethanofuro[2,3-o][2]benzoxacycloundecine-6-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9599 | 95.99% |
| Caco-2 | + | 0.5516 | 55.16% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7667 | 76.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8577 | 85.77% |
| OATP1B3 inhibitior | + | 0.7957 | 79.57% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5021 | 50.21% |
| BSEP inhibitior | - | 0.5455 | 54.55% |
| P-glycoprotein inhibitior | - | 0.4415 | 44.15% |
| P-glycoprotein substrate | - | 0.5941 | 59.41% |
| CYP3A4 substrate | + | 0.6425 | 64.25% |
| CYP2C9 substrate | - | 0.8238 | 82.38% |
| CYP2D6 substrate | - | 0.8970 | 89.70% |
| CYP3A4 inhibition | - | 0.7551 | 75.51% |
| CYP2C9 inhibition | - | 0.9468 | 94.68% |
| CYP2C19 inhibition | - | 0.9264 | 92.64% |
| CYP2D6 inhibition | - | 0.9592 | 95.92% |
| CYP1A2 inhibition | - | 0.5509 | 55.09% |
| CYP2C8 inhibition | + | 0.4616 | 46.16% |
| CYP inhibitory promiscuity | - | 0.9620 | 96.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4745 | 47.45% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9362 | 93.62% |
| Skin irritation | + | 0.6614 | 66.14% |
| Skin corrosion | - | 0.8492 | 84.92% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3920 | 39.20% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6728 | 67.28% |
| skin sensitisation | - | 0.8225 | 82.25% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6785 | 67.85% |
| Acute Oral Toxicity (c) | III | 0.4086 | 40.86% |
| Estrogen receptor binding | + | 0.7869 | 78.69% |
| Androgen receptor binding | + | 0.6418 | 64.18% |
| Thyroid receptor binding | + | 0.5874 | 58.74% |
| Glucocorticoid receptor binding | + | 0.8073 | 80.73% |
| Aromatase binding | + | 0.6551 | 65.51% |
| PPAR gamma | + | 0.6385 | 63.85% |
| Honey bee toxicity | - | 0.8628 | 86.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.86% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.05% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.92% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.01% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.18% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.17% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.88% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.95% | 90.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.92% | 83.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.65% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.94% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.83% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.38% | 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 | 163850 |
| LOTUS | LTS0103339 |
| wikiData | Q104170538 |