[(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
| Internal ID | 7305db06-3c30-4b0c-b011-7b6706095b98 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate |
| SMILES (Canonical) | CC(C)C1CCC2(C(CCC(=C)C2C1OC(=O)C)O)C |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@H]1OC(=O)C)O)C |
| InChI | InChI=1S/C17H28O3/c1-10(2)13-8-9-17(5)14(19)7-6-11(3)15(17)16(13)20-12(4)18/h10,13-16,19H,3,6-9H2,1-2,4-5H3/t13-,14+,15+,16-,17-/m0/s1 |
| InChI Key | HQYCGRFKNPIXFB-BIVLZKPYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O3 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/774c2030-860a-11ee-8a61-55da72c859a0.jpg "2D Structure of [(1S,2S,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7047 | 70.47% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8466 | 84.66% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9158 | 91.58% |
| OATP1B3 inhibitior | + | 0.8946 | 89.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.9307 | 93.07% |
| P-glycoprotein inhibitior | - | 0.8556 | 85.56% |
| P-glycoprotein substrate | - | 0.8713 | 87.13% |
| CYP3A4 substrate | + | 0.6562 | 65.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.6608 | 66.08% |
| CYP2C9 inhibition | - | 0.7236 | 72.36% |
| CYP2C19 inhibition | - | 0.6360 | 63.60% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.8578 | 85.78% |
| CYP2C8 inhibition | - | 0.8944 | 89.44% |
| CYP inhibitory promiscuity | - | 0.9127 | 91.27% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.5872 | 58.72% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8200 | 82.00% |
| Skin irritation | + | 0.6190 | 61.90% |
| Skin corrosion | - | 0.9655 | 96.55% |
| Ames mutagenesis | - | 0.7923 | 79.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6880 | 68.80% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5310 | 53.10% |
| skin sensitisation | + | 0.5440 | 54.40% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7402 | 74.02% |
| Acute Oral Toxicity (c) | III | 0.8173 | 81.73% |
| Estrogen receptor binding | + | 0.7139 | 71.39% |
| Androgen receptor binding | + | 0.6151 | 61.51% |
| Thyroid receptor binding | + | 0.5793 | 57.93% |
| Glucocorticoid receptor binding | + | 0.6948 | 69.48% |
| Aromatase binding | - | 0.6888 | 68.88% |
| PPAR gamma | - | 0.7772 | 77.72% |
| Honey bee toxicity | - | 0.7566 | 75.66% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.29% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.88% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.22% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.76% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.12% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.07% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.08% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.18% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.80% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.55% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.21% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.08% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.24% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.16% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.09% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162982846 |
| LOTUS | LTS0016805 |
| wikiData | Q105032496 |