Ethyl 3,5-dihydroxy-7-[2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate
| Internal ID | e681a207-30e2-4fcf-9ebf-a38ced6adcb8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | ethyl 3,5-dihydroxy-7-[2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O6/c1-5-16(3)25(29)31-22-9-7-8-18-11-10-17(4)21(24(18)22)13-12-19(26)14-20(27)15-23(28)30-6-2/h8,10-11,16-17,19-22,24,26-27H,5-7,9,12-15H2,1-4H3 |
| InChI Key | KCCMJEKBHKZTPK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40O6 |
| Molecular Weight | 436.60 g/mol |
| Exact Mass | 436.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of Ethyl 3,5-dihydroxy-7-[2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/28543c80-8347-11ee-85df-258643e59ca3.jpg "2D Structure of Ethyl 3,5-dihydroxy-7-[2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | - | 0.5753 | 57.53% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8545 | 85.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8482 | 84.82% |
| OATP1B3 inhibitior | + | 0.9201 | 92.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8135 | 81.35% |
| BSEP inhibitior | + | 0.8364 | 83.64% |
| P-glycoprotein inhibitior | - | 0.6219 | 62.19% |
| P-glycoprotein substrate | + | 0.6850 | 68.50% |
| CYP3A4 substrate | + | 0.6711 | 67.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8742 | 87.42% |
| CYP3A4 inhibition | + | 0.5349 | 53.49% |
| CYP2C9 inhibition | - | 0.8876 | 88.76% |
| CYP2C19 inhibition | - | 0.8698 | 86.98% |
| CYP2D6 inhibition | - | 0.8724 | 87.24% |
| CYP1A2 inhibition | - | 0.8128 | 81.28% |
| CYP2C8 inhibition | - | 0.7947 | 79.47% |
| CYP inhibitory promiscuity | - | 0.8057 | 80.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7315 | 73.15% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9588 | 95.88% |
| Skin irritation | - | 0.5579 | 55.79% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6972 | 69.72% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6700 | 67.00% |
| skin sensitisation | - | 0.8932 | 89.32% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8934 | 89.34% |
| Acute Oral Toxicity (c) | III | 0.5331 | 53.31% |
| Estrogen receptor binding | + | 0.6292 | 62.92% |
| Androgen receptor binding | + | 0.8351 | 83.51% |
| Thyroid receptor binding | - | 0.5994 | 59.94% |
| Glucocorticoid receptor binding | + | 0.7434 | 74.34% |
| Aromatase binding | - | 0.6787 | 67.87% |
| PPAR gamma | - | 0.8153 | 81.53% |
| Honey bee toxicity | - | 0.8400 | 84.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6550 | 65.50% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.55% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.23% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.12% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.11% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.75% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.44% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.45% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.95% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.85% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.88% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.28% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.84% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.52% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.42% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.32% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75051985 |
| LOTUS | LTS0012788 |
| wikiData | Q104170143 |