Eunicea sesquiterpenoid 5
| Internal ID | e881d7ef-85de-4247-a1d9-6ffdd74a8ce2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate |
| SMILES (Canonical) | CC(=O)C1CCC2(C(CCC(=C)C2C1OC(=O)C=CC(C)(C)O)O)C |
| SMILES (Isomeric) | CC(=O)[C@@H]1CC[C@@]2([C@H](CCC(=C)[C@H]2[C@@H]1OC(=O)/C=C/C(C)(C)O)O)C |
| InChI | InChI=1S/C20H30O5/c1-12-6-7-15(22)20(5)11-8-14(13(2)21)18(17(12)20)25-16(23)9-10-19(3,4)24/h9-10,14-15,17-18,22,24H,1,6-8,11H2,2-5H3/b10-9+/t14-,15-,17-,18+,20+/m0/s1 |
| InChI Key | WZTNCEBBCFHTOP-NQKIYUNRSA-N |
| Popularity | 1 reference 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 | 1.50 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEBI:65875 |
| CHEMBL465760 |
| Q27134367 |
| [(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.5712 | 57.12% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8446 | 84.46% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.9087 | 90.87% |
| OATP1B3 inhibitior | - | 0.5691 | 56.91% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.7472 | 74.72% |
| P-glycoprotein substrate | - | 0.8093 | 80.93% |
| CYP3A4 substrate | + | 0.7026 | 70.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9083 | 90.83% |
| CYP3A4 inhibition | - | 0.6451 | 64.51% |
| CYP2C9 inhibition | - | 0.8147 | 81.47% |
| CYP2C19 inhibition | - | 0.8352 | 83.52% |
| CYP2D6 inhibition | - | 0.9582 | 95.82% |
| CYP1A2 inhibition | - | 0.7962 | 79.62% |
| CYP2C8 inhibition | - | 0.5732 | 57.32% |
| CYP inhibitory promiscuity | - | 0.9484 | 94.84% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.6503 | 65.03% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9623 | 96.23% |
| Skin irritation | + | 0.5827 | 58.27% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.7360 | 73.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7558 | 75.58% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5644 | 56.44% |
| skin sensitisation | - | 0.5868 | 58.68% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7753 | 77.53% |
| Acute Oral Toxicity (c) | I | 0.7207 | 72.07% |
| Estrogen receptor binding | + | 0.5546 | 55.46% |
| Androgen receptor binding | + | 0.6002 | 60.02% |
| Thyroid receptor binding | + | 0.5540 | 55.40% |
| Glucocorticoid receptor binding | + | 0.7427 | 74.27% |
| Aromatase binding | - | 0.4907 | 49.07% |
| PPAR gamma | - | 0.4889 | 48.89% |
| Honey bee toxicity | - | 0.7431 | 74.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.52% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.41% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.18% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.79% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.13% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.19% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.17% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 84.51% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.72% | 98.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.49% | 99.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.17% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.33% | 91.07% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.24% | 90.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.00% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11681825 |
| LOTUS | LTS0113969 |
| wikiData | Q27134367 |