[(7Z,11E)-5,14-Diacetyloxy-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate
| Internal ID | f025c577-c37c-45d0-9580-f9078299750a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(7Z,11E)-5,14-diacetyloxy-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate |
| SMILES (Canonical) | CC1=CCC(C(=CCC(C2(C(O2)C3C(C(C1)OC(=O)C)C(=C)C(O3)O)C)OC(=O)C)C)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C\CC(/C(=C\CC(C2(C(O2)C3C(C(C1)OC(=O)C)C(=C)C(O3)O)C)OC(=O)C)/C)OC(=O)C |
| InChI | InChI=1S/C26H36O9/c1-13-8-10-19(31-16(4)27)14(2)9-11-21(33-18(6)29)26(7)24(35-26)23-22(15(3)25(30)34-23)20(12-13)32-17(5)28/h8-9,19-25,30H,3,10-12H2,1-2,4-7H3/b13-8+,14-9- |
| InChI Key | URSNRAUXXIOGIJ-MGDWIPCISA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C26H36O9 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| [(7Z,11E)-5,14-Diacetyloxy-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate |
| Oxireno(13,14)cyclotetradeca(1,2-b)furan-13(1aH)-one, 2,6,11-tris(acetyloxy)-2,3,6,7,10,11,11a,12,14a,14b-decahydro-1a,5,9-trimethyl-12-methylene-, (1aS-(1aR*,2S*,4E,6R*,8E,11S*,11aS*,14aR*,14bR*))- |
![2D Structure of [(7Z,11E)-5,14-Diacetyloxy-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/552f40e0-8461-11ee-8bf2-a5860832a393.jpg "2D Structure of [(7Z,11E)-5,14-Diacetyloxy-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | - | 0.6955 | 69.55% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6302 | 63.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8835 | 88.35% |
| OATP1B3 inhibitior | + | 0.8461 | 84.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9386 | 93.86% |
| P-glycoprotein inhibitior | + | 0.7633 | 76.33% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6659 | 66.59% |
| CYP2C9 substrate | - | 0.7991 | 79.91% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.5369 | 53.69% |
| CYP2C9 inhibition | - | 0.8700 | 87.00% |
| CYP2C19 inhibition | - | 0.8778 | 87.78% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.5581 | 55.81% |
| CYP2C8 inhibition | + | 0.4516 | 45.16% |
| CYP inhibitory promiscuity | - | 0.9624 | 96.24% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5087 | 50.87% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.8982 | 89.82% |
| Skin irritation | - | 0.5617 | 56.17% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6547 | 65.47% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7108 | 71.08% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7774 | 77.74% |
| Acute Oral Toxicity (c) | III | 0.3972 | 39.72% |
| Estrogen receptor binding | + | 0.8727 | 87.27% |
| Androgen receptor binding | + | 0.6127 | 61.27% |
| Thyroid receptor binding | + | 0.5949 | 59.49% |
| Glucocorticoid receptor binding | + | 0.8674 | 86.74% |
| Aromatase binding | + | 0.7091 | 70.91% |
| PPAR gamma | + | 0.6714 | 67.14% |
| Honey bee toxicity | - | 0.6701 | 67.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 | 97.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.74% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.19% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.56% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.44% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.83% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.12% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.97% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.76% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.43% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.88% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6438631 |
| LOTUS | LTS0141531 |
| wikiData | Q105278014 |