Eunicea sesquiterpenoid 7
| Internal ID | ef709b89-0ac8-493c-9ffd-7443205db3c6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O5/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/h10-12,16,18,24H,2,6-9H2,1,3-5H3/b11-10+,13-12+/t16-,18-/m0/s1 |
| InChI Key | WNLDPFSWPBREOU-SURQFZOFSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl (2E)-4-hydroxy-4-methylpent-2-enoate |
| CHEMBL465964 |
| CHEBI:65877 |
| LMFA07010888 |
| Q27134370 |
| [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.7038 | 70.38% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8273 | 82.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9073 | 90.73% |
| OATP1B3 inhibitior | - | 0.2295 | 22.95% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7691 | 76.91% |
| P-glycoprotein inhibitior | - | 0.6047 | 60.47% |
| P-glycoprotein substrate | - | 0.7937 | 79.37% |
| CYP3A4 substrate | + | 0.6249 | 62.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9050 | 90.50% |
| CYP3A4 inhibition | - | 0.6761 | 67.61% |
| CYP2C9 inhibition | - | 0.7987 | 79.87% |
| CYP2C19 inhibition | - | 0.8289 | 82.89% |
| CYP2D6 inhibition | - | 0.9526 | 95.26% |
| CYP1A2 inhibition | - | 0.6335 | 63.35% |
| CYP2C8 inhibition | - | 0.5619 | 56.19% |
| CYP inhibitory promiscuity | - | 0.9765 | 97.65% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7871 | 78.71% |
| Carcinogenicity (trinary) | Non-required | 0.6482 | 64.82% |
| Eye corrosion | - | 0.9737 | 97.37% |
| Eye irritation | - | 0.9207 | 92.07% |
| Skin irritation | + | 0.5951 | 59.51% |
| Skin corrosion | - | 0.9695 | 96.95% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5433 | 54.33% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | + | 0.4788 | 47.88% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6275 | 62.75% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5124 | 51.24% |
| Acute Oral Toxicity (c) | III | 0.5130 | 51.30% |
| Estrogen receptor binding | - | 0.5900 | 59.00% |
| Androgen receptor binding | - | 0.5993 | 59.93% |
| Thyroid receptor binding | + | 0.5491 | 54.91% |
| Glucocorticoid receptor binding | + | 0.6627 | 66.27% |
| Aromatase binding | - | 0.6259 | 62.59% |
| PPAR gamma | + | 0.6628 | 66.28% |
| Honey bee toxicity | - | 0.8354 | 83.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 93.47% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.45% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.17% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.56% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.63% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.38% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.92% | 91.19% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.90% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11703004 |
| LOTUS | LTS0113409 |
| wikiData | Q27134370 |