[(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate
| Internal ID | ba969e22-a589-437e-842f-63c4e6506875 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate |
| SMILES (Canonical) | CC1CCC(C=CC(=O)OC(CCC(=O)C=CC(=O)O1)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H](/C=C\C(=O)O[C@@H](CCC(=O)/C=C\C(=O)O1)C)OC(=O)C |
| InChI | InChI=1S/C18H24O7/c1-12-4-6-15(20)7-10-17(21)24-13(2)5-8-16(25-14(3)19)9-11-18(22)23-12/h7,9-13,16H,4-6,8H2,1-3H3/b10-7-,11-9-/t12-,13-,16+/m1/s1 |
| InChI Key | UXRNECNLNMQCRR-CZPNQJRXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O7 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate |
| ((2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate |
| RefChem:133921 |
| 1073287-13-4 |
| CHEBI:198064 |
![2D Structure of [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2r5s6z10r14z-210-dimethyl-81316-trioxo-19-dioxacyclohexadeca-614-dien-5-yl-acetate.jpg "2D Structure of [(2R,5S,6Z,10R,14Z)-2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9685 | 96.85% |
| Caco-2 | - | 0.5156 | 51.56% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6838 | 68.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7550 | 75.50% |
| P-glycoprotein inhibitior | + | 0.6039 | 60.39% |
| P-glycoprotein substrate | - | 0.9025 | 90.25% |
| CYP3A4 substrate | + | 0.5446 | 54.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9033 | 90.33% |
| CYP3A4 inhibition | - | 0.8787 | 87.87% |
| CYP2C9 inhibition | - | 0.9222 | 92.22% |
| CYP2C19 inhibition | - | 0.9121 | 91.21% |
| CYP2D6 inhibition | - | 0.9421 | 94.21% |
| CYP1A2 inhibition | - | 0.8264 | 82.64% |
| CYP2C8 inhibition | - | 0.9388 | 93.88% |
| CYP inhibitory promiscuity | - | 0.9710 | 97.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7971 | 79.71% |
| Carcinogenicity (trinary) | Non-required | 0.6312 | 63.12% |
| Eye corrosion | - | 0.8154 | 81.54% |
| Eye irritation | - | 0.8971 | 89.71% |
| Skin irritation | - | 0.5946 | 59.46% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3891 | 38.91% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5824 | 58.24% |
| skin sensitisation | - | 0.7953 | 79.53% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6636 | 66.36% |
| Acute Oral Toxicity (c) | III | 0.6926 | 69.26% |
| Estrogen receptor binding | + | 0.6097 | 60.97% |
| Androgen receptor binding | - | 0.7830 | 78.30% |
| Thyroid receptor binding | - | 0.6540 | 65.40% |
| Glucocorticoid receptor binding | + | 0.6122 | 61.22% |
| Aromatase binding | - | 0.5615 | 56.15% |
| PPAR gamma | - | 0.6578 | 65.78% |
| Honey bee toxicity | - | 0.9303 | 93.03% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7832 | 78.32% |
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 | 96.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.97% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.34% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.60% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.31% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.57% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.57% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.02% | 97.09% |
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 | 139583253 |
| LOTUS | LTS0152131 |
| wikiData | Q75057882 |