(14-Acetyloxy-9-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl) acetate
| Internal ID | 80b1e955-4bbb-4609-89c7-e56b1a58ac2b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (14-acetyloxy-9-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl) acetate |
| SMILES (Canonical) | CC1=CCC(C(=CCC(C2(C(O2)C3C(C(C1)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C)C)O |
| SMILES (Isomeric) | CC1=CCC(C(=CCC(C2(C(O2)C3C(C(C1)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C)C)O |
| InChI | InChI=1S/C24H32O8/c1-12-7-9-17(27)13(2)8-10-19(30-16(5)26)24(6)22(32-24)21-20(14(3)23(28)31-21)18(11-12)29-15(4)25/h7-8,17-22,27H,3,9-11H2,1-2,4-6H3 |
| InChI Key | ZMIFBLJOMFWUCM-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-9-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6347b630-82a2-11ee-b9fc-1555a2483346.jpg "2D Structure of (14-Acetyloxy-9-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9740 | 97.40% |
| Caco-2 | - | 0.6136 | 61.36% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5875 | 58.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8877 | 88.77% |
| OATP1B3 inhibitior | + | 0.8801 | 88.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8728 | 87.28% |
| P-glycoprotein inhibitior | + | 0.7520 | 75.20% |
| P-glycoprotein substrate | - | 0.6099 | 60.99% |
| CYP3A4 substrate | + | 0.6671 | 66.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | + | 0.5741 | 57.41% |
| CYP2C9 inhibition | - | 0.8440 | 84.40% |
| CYP2C19 inhibition | - | 0.8381 | 83.81% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.6013 | 60.13% |
| CYP2C8 inhibition | - | 0.6193 | 61.93% |
| CYP inhibitory promiscuity | - | 0.9577 | 95.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4881 | 48.81% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.8685 | 86.85% |
| Skin irritation | - | 0.5159 | 51.59% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5504 | 55.04% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6316 | 63.16% |
| skin sensitisation | - | 0.7625 | 76.25% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.8082 | 80.82% |
| Acute Oral Toxicity (c) | III | 0.3305 | 33.05% |
| Estrogen receptor binding | + | 0.8452 | 84.52% |
| Androgen receptor binding | + | 0.6249 | 62.49% |
| Thyroid receptor binding | + | 0.6102 | 61.02% |
| Glucocorticoid receptor binding | + | 0.8512 | 85.12% |
| Aromatase binding | + | 0.6138 | 61.38% |
| PPAR gamma | + | 0.6923 | 69.23% |
| Honey bee toxicity | - | 0.6125 | 61.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.04% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.55% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.38% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.03% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.95% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.57% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.67% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.30% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.12% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.51% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.26% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73310789 |
| LOTUS | LTS0056929 |
| wikiData | Q105379468 |