12-Ethyl-8,10-dimethyl-5-(3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl)-4,13-dioxabicyclo[8.2.1]trideca-1(12),7-diene-3,11-dione
| Internal ID | 00116aee-4bdd-4af1-90b3-ab84d1511e20 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 12-ethyl-8,10-dimethyl-5-(3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl)-4,13-dioxabicyclo[8.2.1]trideca-1(12),7-diene-3,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O7/c1-10-24-27-16-28(34)38-26(13-12-18(3)17-32(9,39-27)31(24)37)23(8)30(36)21(6)15-19(4)14-20(5)29(35)22(7)25(33)11-2/h12,14,20-23,25-26,29-30,33,35-36H,10-11,13,15-17H2,1-9H3 |
| InChI Key | FRIXVASHXAKYRS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O7 |
| Molecular Weight | 548.70 g/mol |
| Exact Mass | 548.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 12-Ethyl-8,10-dimethyl-5-(3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl)-4,13-dioxabicyclo[8.2.1]trideca-1(12),7-diene-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5eff3180-8286-11ee-8778-593c3d168064.jpg "2D Structure of 12-Ethyl-8,10-dimethyl-5-(3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl)-4,13-dioxabicyclo[8.2.1]trideca-1(12),7-diene-3,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.7411 | 74.11% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6103 | 61.03% |
| OATP2B1 inhibitior | - | 0.7241 | 72.41% |
| OATP1B1 inhibitior | + | 0.8267 | 82.67% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9357 | 93.57% |
| P-glycoprotein inhibitior | + | 0.7616 | 76.16% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6635 | 66.35% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | + | 0.6449 | 64.49% |
| CYP2C9 inhibition | - | 0.8095 | 80.95% |
| CYP2C19 inhibition | - | 0.7744 | 77.44% |
| CYP2D6 inhibition | - | 0.9514 | 95.14% |
| CYP1A2 inhibition | - | 0.8159 | 81.59% |
| CYP2C8 inhibition | + | 0.5694 | 56.94% |
| CYP inhibitory promiscuity | - | 0.9150 | 91.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4592 | 45.92% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9288 | 92.88% |
| Skin irritation | + | 0.5826 | 58.26% |
| Skin corrosion | - | 0.9150 | 91.50% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4644 | 46.44% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6041 | 60.41% |
| skin sensitisation | - | 0.8390 | 83.90% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5730 | 57.30% |
| Acute Oral Toxicity (c) | II | 0.3957 | 39.57% |
| Estrogen receptor binding | + | 0.6835 | 68.35% |
| Androgen receptor binding | + | 0.6123 | 61.23% |
| Thyroid receptor binding | - | 0.5326 | 53.26% |
| Glucocorticoid receptor binding | + | 0.7258 | 72.58% |
| Aromatase binding | + | 0.6678 | 66.78% |
| PPAR gamma | + | 0.5437 | 54.37% |
| Honey bee toxicity | - | 0.7858 | 78.58% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.82% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.38% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.25% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.97% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.89% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.75% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.22% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.57% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.50% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.56% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.35% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.81% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.35% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.46% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.14% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.47% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586222 |
| LOTUS | LTS0274564 |
| wikiData | Q77501602 |