(6E,8E,10S,11R,12E)-13-bromo-10,11-dichloro-7,11-dimethyl-3-methylene-4-oxotrideca-6,8,12-trienoic acid
| Internal ID | 6ed8b477-5991-428f-a929-a5f55565b36d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (6E,8E,10S,11R,12E)-13-bromo-10,11-dichloro-7,11-dimethyl-3-methylidene-4-oxotrideca-6,8,12-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19BrCl2O3/c1-11(4-6-13(20)12(2)10-15(21)22)5-7-14(18)16(3,19)8-9-17/h4-5,7-9,14H,2,6,10H2,1,3H3,(H,21,22)/b7-5+,9-8+,11-4+/t14-,16+/m0/s1 |
| InChI Key | GOWQWBXAQSXSLZ-FTQBFQHLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H19BrCl2O3 |
| Molecular Weight | 410.10 g/mol |
| Exact Mass | 407.98946 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| 13-bromo-10S,11R-dichloro-7,11-dimethyl-3-methylene-4-oxo-6E,8E,12E-tridecatrienoic acid |
| LMPR0103010025 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | - | 0.7557 | 75.57% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7970 | 79.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8860 | 88.60% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6020 | 60.20% |
| P-glycoprotein inhibitior | - | 0.8794 | 87.94% |
| P-glycoprotein substrate | - | 0.7373 | 73.73% |
| CYP3A4 substrate | + | 0.5739 | 57.39% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | - | 0.6846 | 68.46% |
| CYP2C9 inhibition | - | 0.7372 | 73.72% |
| CYP2C19 inhibition | - | 0.7420 | 74.20% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | - | 0.8655 | 86.55% |
| CYP2C8 inhibition | - | 0.7380 | 73.80% |
| CYP inhibitory promiscuity | - | 0.9429 | 94.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5893 | 58.93% |
| Carcinogenicity (trinary) | Non-required | 0.6174 | 61.74% |
| Eye corrosion | - | 0.6107 | 61.07% |
| Eye irritation | - | 0.9897 | 98.97% |
| Skin irritation | + | 0.6339 | 63.39% |
| Skin corrosion | - | 0.6568 | 65.68% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3883 | 38.83% |
| Micronuclear | - | 0.7526 | 75.26% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | + | 0.7147 | 71.47% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7171 | 71.71% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7365 | 73.65% |
| Acute Oral Toxicity (c) | III | 0.7068 | 70.68% |
| Estrogen receptor binding | + | 0.6409 | 64.09% |
| Androgen receptor binding | - | 0.7454 | 74.54% |
| Thyroid receptor binding | + | 0.6645 | 66.45% |
| Glucocorticoid receptor binding | + | 0.5697 | 56.97% |
| Aromatase binding | + | 0.6172 | 61.72% |
| PPAR gamma | + | 0.7928 | 79.28% |
| Honey bee toxicity | - | 0.7304 | 73.04% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9748 | 97.48% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.06% | 89.34% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.25% | 92.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.58% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.22% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.88% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.34% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.96% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.50% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.50% | 96.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.62% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 636968 |
| LOTUS | LTS0271240 |
| wikiData | Q105014646 |