Eunicea sesquiterpenoid 6
| Internal ID | a16a620b-fd78-4077-b715-c5e4c9c97972 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(1S,2E,6S,10R)-10-acetyl-6-hydroxy-3-methyl-7-methylidenecyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O5/c1-13-6-9-17(22)14(2)7-8-16(15(3)21)18(12-13)25-19(23)10-11-20(4,5)24/h10-12,16-18,22,24H,2,6-9H2,1,3-5H3/b11-10+,13-12+/t16-,17-,18-/m0/s1 |
| InChI Key | OLVXTGNQLBNUDD-IHVYPXMLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL516412 |
| CHEBI:65876 |
| Q27134369 |
| [(1S,2E,6S,10R)-10-acetyl-6-hydroxy-3-methyl-7-methylidenecyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | + | 0.6213 | 62.13% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8109 | 81.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9244 | 92.44% |
| OATP1B3 inhibitior | - | 0.2842 | 28.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.6588 | 65.88% |
| P-glycoprotein inhibitior | - | 0.6996 | 69.96% |
| P-glycoprotein substrate | - | 0.7409 | 74.09% |
| CYP3A4 substrate | + | 0.6441 | 64.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9006 | 90.06% |
| CYP3A4 inhibition | - | 0.7114 | 71.14% |
| CYP2C9 inhibition | - | 0.7335 | 73.35% |
| CYP2C19 inhibition | - | 0.7620 | 76.20% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.6989 | 69.89% |
| CYP2C8 inhibition | + | 0.4589 | 45.89% |
| CYP inhibitory promiscuity | - | 0.9650 | 96.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8571 | 85.71% |
| Carcinogenicity (trinary) | Non-required | 0.6608 | 66.08% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9348 | 93.48% |
| Skin irritation | + | 0.5342 | 53.42% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6053 | 60.53% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5519 | 55.19% |
| skin sensitisation | - | 0.5953 | 59.53% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.3922 | 39.22% |
| Estrogen receptor binding | - | 0.4785 | 47.85% |
| Androgen receptor binding | - | 0.6334 | 63.34% |
| Thyroid receptor binding | + | 0.6056 | 60.56% |
| Glucocorticoid receptor binding | + | 0.7163 | 71.63% |
| Aromatase binding | - | 0.6508 | 65.08% |
| PPAR gamma | + | 0.5805 | 58.05% |
| Honey bee toxicity | - | 0.8252 | 82.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 92.03% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.63% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.26% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.48% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.70% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.84% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.83% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.05% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.96% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.01% | 95.50% |
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compound!
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| PubChem | 11523156 |
| LOTUS | LTS0183256 |
| wikiData | Q27134369 |