(4R,6E,8E,10S,11R,12E)-13-bromo-10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid
| Internal ID | 5237eef7-e24b-4da6-bf9a-bce9ed074e55 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4R,6E,8E,10S,11R,12E)-13-bromo-10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21BrCl2O3/c1-11(4-6-13(20)12(2)10-15(21)22)5-7-14(18)16(3,19)8-9-17/h4-5,7-9,13-14,20H,2,6,10H2,1,3H3,(H,21,22)/b7-5+,9-8+,11-4+/t13-,14+,16-/m1/s1 |
| InChI Key | DATQSAPMCPQONA-GHJVBSPMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H21BrCl2O3 |
| Molecular Weight | 412.10 g/mol |
| Exact Mass | 410.00511 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.7786 | 77.86% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7965 | 79.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7483 | 74.83% |
| P-glycoprotein inhibitior | - | 0.8936 | 89.36% |
| P-glycoprotein substrate | - | 0.7222 | 72.22% |
| CYP3A4 substrate | + | 0.5708 | 57.08% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7878 | 78.78% |
| CYP2C9 inhibition | - | 0.7173 | 71.73% |
| CYP2C19 inhibition | - | 0.7586 | 75.86% |
| CYP2D6 inhibition | - | 0.9133 | 91.33% |
| CYP1A2 inhibition | - | 0.8775 | 87.75% |
| CYP2C8 inhibition | - | 0.7255 | 72.55% |
| CYP inhibitory promiscuity | - | 0.9052 | 90.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.5140 | 51.40% |
| Carcinogenicity (trinary) | Non-required | 0.5930 | 59.30% |
| Eye corrosion | - | 0.7748 | 77.48% |
| Eye irritation | - | 0.9873 | 98.73% |
| Skin irritation | + | 0.5057 | 50.57% |
| Skin corrosion | - | 0.7298 | 72.98% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4474 | 44.74% |
| Micronuclear | - | 0.7926 | 79.26% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.6430 | 64.30% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7446 | 74.46% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6742 | 67.42% |
| Acute Oral Toxicity (c) | III | 0.7278 | 72.78% |
| Estrogen receptor binding | + | 0.6079 | 60.79% |
| Androgen receptor binding | - | 0.7919 | 79.19% |
| Thyroid receptor binding | + | 0.7300 | 73.00% |
| Glucocorticoid receptor binding | + | 0.6281 | 62.81% |
| Aromatase binding | + | 0.5790 | 57.90% |
| PPAR gamma | + | 0.7064 | 70.64% |
| Honey bee toxicity | - | 0.7449 | 74.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 | 94.47% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.99% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.36% | 92.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.89% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.89% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.20% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.85% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.31% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.91% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.76% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.07% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.05% | 94.45% |
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 | 12044299 |
| LOTUS | LTS0217851 |
| wikiData | Q104973959 |