[(8S,11R,12R,18R,19S)-14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.03,7.08,19]nonadeca-3(7),5-dien-12-yl] acetate
| Internal ID | b21c95de-e70c-440b-b63a-ba845f83c5d6 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | [(8S,11R,12R,18R,19S)-14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.03,7.08,19]nonadeca-3(7),5-dien-12-yl] acetate |
| SMILES (Canonical) | CC1C2CC3=C(C=CO3)C4C2C(C(C(=O)C(CCC1=O)(C)C)OC(=O)C)OC4=O |
| SMILES (Isomeric) | C[C@@H]1C2CC3=C(C=CO3)[C@@H]4[C@H]2[C@H]([C@H](C(=O)C(CCC1=O)(C)C)OC(=O)C)OC4=O |
| InChI | InChI=1S/C22H26O7/c1-10-13-9-15-12(6-8-27-15)17-16(13)18(29-21(17)26)19(28-11(2)23)20(25)22(3,4)7-5-14(10)24/h6,8,10,13,16-19H,5,7,9H2,1-4H3/t10-,13?,16+,17-,18-,19-/m1/s1 |
| InChI Key | VEFFCERDQGCCMJ-BVWNJHETSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 99.90 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(8S,11R,12R,18R,19S)-14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.03,7.08,19]nonadeca-3(7),5-dien-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/05f36a80-86d2-11ee-ae10-9b211e7e5c03.jpg "2D Structure of [(8S,11R,12R,18R,19S)-14,14,18-trimethyl-9,13,17-trioxo-4,10-dioxatetracyclo[9.7.1.03,7.08,19]nonadeca-3(7),5-dien-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | + | 0.6630 | 66.30% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7398 | 73.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8539 | 85.39% |
| OATP1B3 inhibitior | + | 0.9159 | 91.59% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7635 | 76.35% |
| P-glycoprotein inhibitior | + | 0.7385 | 73.85% |
| P-glycoprotein substrate | - | 0.6278 | 62.78% |
| CYP3A4 substrate | + | 0.6863 | 68.63% |
| CYP2C9 substrate | - | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.8292 | 82.92% |
| CYP3A4 inhibition | - | 0.7905 | 79.05% |
| CYP2C9 inhibition | - | 0.8261 | 82.61% |
| CYP2C19 inhibition | - | 0.7381 | 73.81% |
| CYP2D6 inhibition | - | 0.9469 | 94.69% |
| CYP1A2 inhibition | - | 0.6456 | 64.56% |
| CYP2C8 inhibition | + | 0.5274 | 52.74% |
| CYP inhibitory promiscuity | - | 0.9354 | 93.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5657 | 56.57% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9261 | 92.61% |
| Skin irritation | - | 0.6925 | 69.25% |
| Skin corrosion | - | 0.7496 | 74.96% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4101 | 41.01% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.7626 | 76.26% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6003 | 60.03% |
| Acute Oral Toxicity (c) | III | 0.5070 | 50.70% |
| Estrogen receptor binding | + | 0.7065 | 70.65% |
| Androgen receptor binding | + | 0.6346 | 63.46% |
| Thyroid receptor binding | - | 0.5185 | 51.85% |
| Glucocorticoid receptor binding | + | 0.7126 | 71.26% |
| Aromatase binding | - | 0.6121 | 61.21% |
| PPAR gamma | + | 0.5755 | 57.55% |
| Honey bee toxicity | - | 0.7218 | 72.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9800 | 98.00% |
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 | 98.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.50% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.68% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.57% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.64% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.36% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.76% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.46% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.59% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.34% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.21% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.45% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.77% | 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 | 101161071 |
| LOTUS | LTS0024086 |
| wikiData | Q105284554 |