Acetyldeschloroelatol
| Internal ID | ca84f588-4297-4dac-a7fb-6df7218f41d5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | [(3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25BrO2/c1-11-6-8-17(9-7-11)12(2)10-14(20-13(3)19)15(18)16(17,4)5/h6,14-15H,2,7-10H2,1,3-5H3/t14-,15-,17-/m0/s1 |
| InChI Key | NQXXGYWRUKNVOU-ZOBUZTSGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H25BrO2 |
| Molecular Weight | 341.30 g/mol |
| Exact Mass | 340.10379 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| CHEMBL465758 |
| [(3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.7201 | 72.01% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6943 | 69.43% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.8735 | 87.35% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7240 | 72.40% |
| P-glycoprotein inhibitior | - | 0.8513 | 85.13% |
| P-glycoprotein substrate | - | 0.8503 | 85.03% |
| CYP3A4 substrate | + | 0.6221 | 62.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8667 | 86.67% |
| CYP3A4 inhibition | - | 0.7693 | 76.93% |
| CYP2C9 inhibition | - | 0.6975 | 69.75% |
| CYP2C19 inhibition | - | 0.5638 | 56.38% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.8560 | 85.60% |
| CYP2C8 inhibition | - | 0.5983 | 59.83% |
| CYP inhibitory promiscuity | - | 0.8780 | 87.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7915 | 79.15% |
| Carcinogenicity (trinary) | Non-required | 0.4940 | 49.40% |
| Eye corrosion | - | 0.9755 | 97.55% |
| Eye irritation | - | 0.7388 | 73.88% |
| Skin irritation | - | 0.5622 | 56.22% |
| Skin corrosion | - | 0.9777 | 97.77% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4168 | 41.68% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6416 | 64.16% |
| skin sensitisation | + | 0.5451 | 54.51% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5123 | 51.23% |
| Acute Oral Toxicity (c) | III | 0.7933 | 79.33% |
| Estrogen receptor binding | - | 0.5478 | 54.78% |
| Androgen receptor binding | - | 0.5057 | 50.57% |
| Thyroid receptor binding | - | 0.5959 | 59.59% |
| Glucocorticoid receptor binding | + | 0.6663 | 66.63% |
| Aromatase binding | - | 0.4883 | 48.83% |
| PPAR gamma | - | 0.5818 | 58.18% |
| Honey bee toxicity | - | 0.7589 | 75.89% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.26% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.94% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.47% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.54% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.36% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.36% | 94.08% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.94% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.83% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.08% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.04% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.05% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.93% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.66% | 99.23% |
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 | 11702874 |
| LOTUS | LTS0120802 |
| wikiData | Q105184189 |