(14-Acetyloxy-5-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl) acetate
| Internal ID | f07957e0-c191-4680-8a37-5eb32d3f6b0d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (14-acetyloxy-5-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-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(=O)O3)C)O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=CCC(C(=CCC(C2(C(O2)C3C(C(C1)OC(=O)C)C(=C)C(=O)O3)C)O)C)OC(=O)C |
| InChI | InChI=1S/C24H32O8/c1-12-7-9-17(29-15(4)25)13(2)8-10-19(27)24(6)22(32-24)21-20(14(3)23(28)31-21)18(11-12)30-16(5)26/h7-8,17-22,27H,3,9-11H2,1-2,4-6H3 |
| InChI Key | DQOVBYCKEDMWMR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O8 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (14-Acetyloxy-5-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9ea254e0-8660-11ee-ad3a-ab12d87f95a0.jpg "2D Structure of (14-Acetyloxy-5-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | - | 0.6125 | 61.25% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5852 | 58.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.8798 | 87.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8372 | 83.72% |
| P-glycoprotein inhibitior | + | 0.7053 | 70.53% |
| P-glycoprotein substrate | - | 0.5441 | 54.41% |
| CYP3A4 substrate | + | 0.6761 | 67.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | + | 0.5413 | 54.13% |
| CYP2C9 inhibition | - | 0.8677 | 86.77% |
| CYP2C19 inhibition | - | 0.8792 | 87.92% |
| CYP2D6 inhibition | - | 0.9527 | 95.27% |
| CYP1A2 inhibition | - | 0.6445 | 64.45% |
| CYP2C8 inhibition | - | 0.5991 | 59.91% |
| CYP inhibitory promiscuity | - | 0.9729 | 97.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5020 | 50.20% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.8625 | 86.25% |
| Skin irritation | - | 0.5309 | 53.09% |
| Skin corrosion | - | 0.9117 | 91.17% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6596 | 65.96% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.7066 | 70.66% |
| skin sensitisation | - | 0.7285 | 72.85% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7935 | 79.35% |
| Acute Oral Toxicity (c) | III | 0.3776 | 37.76% |
| Estrogen receptor binding | + | 0.8153 | 81.53% |
| Androgen receptor binding | + | 0.6086 | 60.86% |
| Thyroid receptor binding | + | 0.6134 | 61.34% |
| Glucocorticoid receptor binding | + | 0.8186 | 81.86% |
| Aromatase binding | + | 0.5924 | 59.24% |
| PPAR gamma | + | 0.6197 | 61.97% |
| Honey bee toxicity | - | 0.6046 | 60.46% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 | 97.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.57% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.66% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.23% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.26% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.17% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.12% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.68% | 90.17% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.58% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.43% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.94% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.56% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.05% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.90% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.23% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73310857 |
| LOTUS | LTS0201003 |
| wikiData | Q104987060 |