(1R,3S,5R,8E,13R)-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-ene-12,15-dione
| Internal ID | cd37b7ef-e4ca-4e2d-88a7-85dc752370a8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3S,5R,8E,13R)-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-ene-12,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-13-6-5-10-20(4)17(23-20)12-15-9-11-19(3,16(21)8-7-13)24-18(22)14(15)2/h6,15,17H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,17+,19-,20-/m1/s1 |
| InChI Key | BCEKDLJRXSZZRB-AAPXYVGPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3S,5R,8E,13R)-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-ene-12,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7db44da0-856c-11ee-8955-dfc22e920b10.jpg "2D Structure of (1R,3S,5R,8E,13R)-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-ene-12,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | + | 0.7433 | 74.33% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5950 | 59.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.9546 | 95.46% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4841 | 48.41% |
| P-glycoprotein inhibitior | - | 0.5802 | 58.02% |
| P-glycoprotein substrate | - | 0.7905 | 79.05% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | - | 0.7721 | 77.21% |
| CYP2C9 inhibition | - | 0.8616 | 86.16% |
| CYP2C19 inhibition | - | 0.8491 | 84.91% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | + | 0.6324 | 63.24% |
| CYP2C8 inhibition | + | 0.5705 | 57.05% |
| CYP inhibitory promiscuity | - | 0.9783 | 97.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6306 | 63.06% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.7917 | 79.17% |
| Skin irritation | - | 0.5390 | 53.90% |
| Skin corrosion | - | 0.9148 | 91.48% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7209 | 72.09% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5233 | 52.33% |
| skin sensitisation | - | 0.6458 | 64.58% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6281 | 62.81% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.8022 | 80.22% |
| Acute Oral Toxicity (c) | III | 0.6415 | 64.15% |
| Estrogen receptor binding | + | 0.6386 | 63.86% |
| Androgen receptor binding | + | 0.6077 | 60.77% |
| Thyroid receptor binding | + | 0.6010 | 60.10% |
| Glucocorticoid receptor binding | + | 0.7702 | 77.02% |
| Aromatase binding | + | 0.6570 | 65.70% |
| PPAR gamma | + | 0.5594 | 55.94% |
| Honey bee toxicity | - | 0.8323 | 83.23% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.40% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.27% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.67% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.07% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.03% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.97% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.23% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.92% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.70% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.63% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.62% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.97% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.17% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.07% | 93.04% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.07% | 96.00% |
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 | 162861172 |
| LOTUS | LTS0157783 |
| wikiData | Q104923259 |