Aculene B
| Internal ID | fd3b6065-6539-44fc-828f-4d268a5fce65 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | [(3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl] (2S)-pyrrolidine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H27NO3/c1-4-13-11-16(21)19(3)14(13)8-7-12(2)10-17(19)23-18(22)15-6-5-9-20-15/h7,11,14-15,17,20H,4-6,8-10H2,1-3H3/t14-,15+,17+,19+/m1/s1 |
| InChI Key | DLPUOZGNMZKXKB-YEWFCNIMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H27NO3 |
| Molecular Weight | 317.40 g/mol |
| Exact Mass | 317.19909372 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEBI:156056 |
| (3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl L-prolinate |
| (3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl (2S)-pyrrolidine-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.7544 | 75.44% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5183 | 51.83% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8941 | 89.41% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7726 | 77.26% |
| P-glycoprotein inhibitior | - | 0.5698 | 56.98% |
| P-glycoprotein substrate | - | 0.5705 | 57.05% |
| CYP3A4 substrate | + | 0.6422 | 64.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | - | 0.7986 | 79.86% |
| CYP2C9 inhibition | - | 0.6189 | 61.89% |
| CYP2C19 inhibition | - | 0.6893 | 68.93% |
| CYP2D6 inhibition | - | 0.8370 | 83.70% |
| CYP1A2 inhibition | - | 0.6036 | 60.36% |
| CYP2C8 inhibition | - | 0.7428 | 74.28% |
| CYP inhibitory promiscuity | - | 0.5137 | 51.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5639 | 56.39% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9907 | 99.07% |
| Skin irritation | - | 0.6834 | 68.34% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7045 | 70.45% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.7160 | 71.60% |
| skin sensitisation | - | 0.8288 | 82.88% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5581 | 55.81% |
| Acute Oral Toxicity (c) | III | 0.5832 | 58.32% |
| Estrogen receptor binding | + | 0.6377 | 63.77% |
| Androgen receptor binding | + | 0.6659 | 66.59% |
| Thyroid receptor binding | - | 0.4879 | 48.79% |
| Glucocorticoid receptor binding | + | 0.6792 | 67.92% |
| Aromatase binding | - | 0.5346 | 53.46% |
| PPAR gamma | + | 0.6215 | 62.15% |
| Honey bee toxicity | - | 0.8370 | 83.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.9138 | 91.38% |
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 | 97.60% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.36% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.54% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.41% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.78% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.67% | 93.03% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.61% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.32% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.06% | 96.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.89% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.33% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.17% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.79% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.21% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.84% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.46% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.13% | 93.04% |
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 | 139588311 |
| LOTUS | LTS0186788 |
| wikiData | Q104984566 |