(12,16-Diacetyloxy-7-ethenyl-1,7,11-trimethyl-3,15-dioxo-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-4-en-8-yl) acetate
| Internal ID | 3cf2cb51-cc6f-493f-8b54-d6ab373b372b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (12,16-diacetyloxy-7-ethenyl-1,7,11-trimethyl-3,15-dioxo-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-4-en-8-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(=CC(=O)C3C2(C(C4C(C3(C(=O)O4)C)OC(=O)C)OC(=O)C)C)CC1(C)C=C |
| SMILES (Isomeric) | CC(=O)OC1CC2C(=CC(=O)C3C2(C(C4C(C3(C(=O)O4)C)OC(=O)C)OC(=O)C)C)CC1(C)C=C |
| InChI | InChI=1S/C26H32O9/c1-8-24(5)11-15-9-17(30)20-25(6,16(15)10-18(24)32-12(2)27)21(33-13(3)28)19-22(34-14(4)29)26(20,7)23(31)35-19/h8-9,16,18-22H,1,10-11H2,2-7H3 |
| InChI Key | UKVZYZLTRBOIDM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O9 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (12,16-Diacetyloxy-7-ethenyl-1,7,11-trimethyl-3,15-dioxo-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-4-en-8-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/04308360-862d-11ee-ae91-133ce9dbcb6c.jpg "2D Structure of (12,16-Diacetyloxy-7-ethenyl-1,7,11-trimethyl-3,15-dioxo-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-4-en-8-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | - | 0.6571 | 65.71% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5748 | 57.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8567 | 85.67% |
| OATP1B3 inhibitior | + | 0.8494 | 84.94% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7846 | 78.46% |
| P-glycoprotein inhibitior | + | 0.8215 | 82.15% |
| P-glycoprotein substrate | - | 0.6305 | 63.05% |
| CYP3A4 substrate | + | 0.6596 | 65.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9010 | 90.10% |
| CYP3A4 inhibition | + | 0.6495 | 64.95% |
| CYP2C9 inhibition | - | 0.8573 | 85.73% |
| CYP2C19 inhibition | - | 0.8307 | 83.07% |
| CYP2D6 inhibition | - | 0.9607 | 96.07% |
| CYP1A2 inhibition | - | 0.6128 | 61.28% |
| CYP2C8 inhibition | + | 0.4452 | 44.52% |
| CYP inhibitory promiscuity | - | 0.7807 | 78.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4775 | 47.75% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8785 | 87.85% |
| Skin irritation | - | 0.5590 | 55.90% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4108 | 41.08% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.7837 | 78.37% |
| skin sensitisation | - | 0.7239 | 72.39% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6285 | 62.85% |
| Acute Oral Toxicity (c) | III | 0.4973 | 49.73% |
| Estrogen receptor binding | + | 0.8172 | 81.72% |
| Androgen receptor binding | + | 0.6590 | 65.90% |
| Thyroid receptor binding | + | 0.6507 | 65.07% |
| Glucocorticoid receptor binding | + | 0.8055 | 80.55% |
| Aromatase binding | + | 0.6572 | 65.72% |
| PPAR gamma | + | 0.7450 | 74.50% |
| Honey bee toxicity | - | 0.6857 | 68.57% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5190 | 51.90% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.40% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.62% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.38% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.60% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.24% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.98% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.87% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.71% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.13% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.56% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.18% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.32% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.60% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.43% | 99.23% |
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 | 78167607 |
| LOTUS | LTS0165295 |
| wikiData | Q104198319 |