Ethyl Lansiolate
| Internal ID | 669bedff-46fd-4161-b36b-899e7077921d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | ethyl 3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate |
| SMILES (Canonical) | CCOC(=O)CCC1(C(CC=C(C1CCC2C(=C)CCC3C2(CCC(C3(C)C)O)C)C)C(=C)C)C |
| SMILES (Isomeric) | CCOC(=O)CC[C@]1([C@@H](CC=C([C@@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C)C(=C)C)C |
| InChI | InChI=1S/C32H52O3/c1-10-35-29(34)18-20-31(8)24(21(2)3)13-11-22(4)25(31)14-15-26-23(5)12-16-27-30(6,7)28(33)17-19-32(26,27)9/h11,24-28,33H,2,5,10,12-20H2,1,3-4,6-9H3/t24-,25-,26-,27-,28-,31-,32+/m0/s1 |
| InChI Key | MBFTWDFKACXAAV-XXYMEPQGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H52O3 |
| Molecular Weight | 484.80 g/mol |
| Exact Mass | 484.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 8.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| CHEBI:67481 |
| CHEMBL1782136 |
| DTXSID201316666 |
| Q27135950 |
| 1282609-43-1 |
| ethyl 3-[(1S,2S,6S)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6155 | 61.55% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8350 | 83.50% |
| OATP2B1 inhibitior | - | 0.7148 | 71.48% |
| OATP1B1 inhibitior | + | 0.8823 | 88.23% |
| OATP1B3 inhibitior | + | 0.9746 | 97.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8983 | 89.83% |
| P-glycoprotein inhibitior | + | 0.6315 | 63.15% |
| P-glycoprotein substrate | - | 0.5971 | 59.71% |
| CYP3A4 substrate | + | 0.7139 | 71.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.6134 | 61.34% |
| CYP2C9 inhibition | - | 0.6066 | 60.66% |
| CYP2C19 inhibition | - | 0.6678 | 66.78% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.8564 | 85.64% |
| CYP2C8 inhibition | + | 0.5829 | 58.29% |
| CYP inhibitory promiscuity | - | 0.7212 | 72.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6087 | 60.87% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9244 | 92.44% |
| Skin irritation | - | 0.5709 | 57.09% |
| Skin corrosion | - | 0.9703 | 97.03% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6836 | 68.36% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5726 | 57.26% |
| skin sensitisation | - | 0.6545 | 65.45% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6916 | 69.16% |
| Acute Oral Toxicity (c) | III | 0.7666 | 76.66% |
| Estrogen receptor binding | + | 0.6460 | 64.60% |
| Androgen receptor binding | + | 0.6152 | 61.52% |
| Thyroid receptor binding | + | 0.5227 | 52.27% |
| Glucocorticoid receptor binding | + | 0.7420 | 74.20% |
| Aromatase binding | + | 0.6576 | 65.76% |
| PPAR gamma | + | 0.5747 | 57.47% |
| Honey bee toxicity | - | 0.7158 | 71.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.35% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.50% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.48% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.90% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.73% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.97% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.97% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.38% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.03% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.56% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.34% | 92.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.66% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.53% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.48% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.42% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.37% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.20% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.16% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.08% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53262848 |
| LOTUS | LTS0043259 |
| wikiData | Q27135950 |