[(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methyl acetate
| Internal ID | f59ded31-f51a-4653-a4b6-0d53357696c4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methyl acetate |
| SMILES (Canonical) | CCC1CCCC(C2C1C(C=C2)C)(C)COC(=O)C |
| SMILES (Isomeric) | CC[C@H]1CCC[C@@]([C@@H]2[C@H]1[C@H](C=C2)C)(C)COC(=O)C |
| InChI | InChI=1S/C17H28O2/c1-5-14-7-6-10-17(4,11-19-13(3)18)15-9-8-12(2)16(14)15/h8-9,12,14-16H,5-7,10-11H2,1-4H3/t12-,14-,15-,16-,17-/m0/s1 |
| InChI Key | NCEKMDWUHDFBPC-SRQBIAJPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H28O2 |
| Molecular Weight | 264.40 g/mol |
| Exact Mass | 264.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1s3as4r8s8ar-8-ethyl-14-dimethyl-3a56788a-hexahydro-1h-azulen-4-ylmethyl-acetate.jpg "2D Structure of [(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7264 | 72.64% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.3812 | 38.12% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.8730 | 87.30% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6203 | 62.03% |
| P-glycoprotein inhibitior | - | 0.7977 | 79.77% |
| P-glycoprotein substrate | - | 0.8035 | 80.35% |
| CYP3A4 substrate | + | 0.5754 | 57.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.9306 | 93.06% |
| CYP2C9 inhibition | - | 0.7304 | 73.04% |
| CYP2C19 inhibition | - | 0.6927 | 69.27% |
| CYP2D6 inhibition | - | 0.8956 | 89.56% |
| CYP1A2 inhibition | - | 0.6276 | 62.76% |
| CYP2C8 inhibition | - | 0.7325 | 73.25% |
| CYP inhibitory promiscuity | - | 0.7495 | 74.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5720 | 57.20% |
| Eye corrosion | - | 0.7864 | 78.64% |
| Eye irritation | - | 0.7857 | 78.57% |
| Skin irritation | - | 0.6135 | 61.35% |
| Skin corrosion | - | 0.9876 | 98.76% |
| Ames mutagenesis | - | 0.7507 | 75.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4712 | 47.12% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5782 | 57.82% |
| skin sensitisation | + | 0.6393 | 63.93% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7830 | 78.30% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8086 | 80.86% |
| Acute Oral Toxicity (c) | III | 0.7185 | 71.85% |
| Estrogen receptor binding | - | 0.5193 | 51.93% |
| Androgen receptor binding | - | 0.5819 | 58.19% |
| Thyroid receptor binding | - | 0.5866 | 58.66% |
| Glucocorticoid receptor binding | - | 0.5112 | 51.12% |
| Aromatase binding | - | 0.6096 | 60.96% |
| PPAR gamma | - | 0.6465 | 64.65% |
| Honey bee toxicity | - | 0.8779 | 87.79% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.55% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.02% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.87% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.16% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.83% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.69% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.59% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.83% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.81% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.59% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46703007 |
| LOTUS | LTS0171774 |
| wikiData | Q105177152 |