(1Z,3Z,6R,7S)-1,7-Dibromo-2,8-dichloro-3,7-dimethyl-1,3-octadiene-6-ol
| Internal ID | 13012d2b-431d-4ce7-96ac-b0e310abbd5d |
| Taxonomy | Organohalogen compounds > Halohydrins > Bromohydrins |
| IUPAC Name | (2S,3R,5Z,7Z)-2,8-dibromo-1,7-dichloro-2,6-dimethylocta-5,7-dien-3-ol |
| SMILES (Canonical) | CC(=CCC(C(C)(CCl)Br)O)C(=CBr)Cl |
| SMILES (Isomeric) | C/C(=C/C[C@H]([C@@](C)(CCl)Br)O)/C(=C/Br)/Cl |
| InChI | InChI=1S/C10H14Br2Cl2O/c1-7(8(14)5-11)3-4-9(15)10(2,12)6-13/h3,5,9,15H,4,6H2,1-2H3/b7-3-,8-5-/t9-,10-/m1/s1 |
| InChI Key | MWLCSTLCEIAZQL-WMXROQPDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H14Br2Cl2O |
| Molecular Weight | 380.93 g/mol |
| Exact Mass | 379.87680 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL2271701 |
| (1Z,3Z,6R,7S)-1,7-Dibromo-2,8-dichloro-3,7-dimethyl-1,3-octadiene-6-ol |
| (2S,3R,5Z,7Z)-2,8-dibromo-1,7-dichloro-2,6-dimethylocta-5,7-dien-3-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.8194 | 81.94% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5454 | 54.54% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8980 | 89.80% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6516 | 65.16% |
| P-glycoprotein inhibitior | - | 0.9745 | 97.45% |
| P-glycoprotein substrate | - | 0.8846 | 88.46% |
| CYP3A4 substrate | - | 0.5134 | 51.34% |
| CYP2C9 substrate | - | 0.8118 | 81.18% |
| CYP2D6 substrate | - | 0.7816 | 78.16% |
| CYP3A4 inhibition | - | 0.7002 | 70.02% |
| CYP2C9 inhibition | - | 0.6952 | 69.52% |
| CYP2C19 inhibition | - | 0.6086 | 60.86% |
| CYP2D6 inhibition | - | 0.8737 | 87.37% |
| CYP1A2 inhibition | - | 0.7459 | 74.59% |
| CYP2C8 inhibition | - | 0.8460 | 84.60% |
| CYP inhibitory promiscuity | - | 0.8226 | 82.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5921 | 59.21% |
| Carcinogenicity (trinary) | Non-required | 0.6042 | 60.42% |
| Eye corrosion | - | 0.8090 | 80.90% |
| Eye irritation | - | 0.9297 | 92.97% |
| Skin irritation | + | 0.5354 | 53.54% |
| Skin corrosion | - | 0.6292 | 62.92% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6239 | 62.39% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7118 | 71.18% |
| skin sensitisation | + | 0.6956 | 69.56% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5121 | 51.21% |
| Acute Oral Toxicity (c) | III | 0.7886 | 78.86% |
| Estrogen receptor binding | - | 0.6275 | 62.75% |
| Androgen receptor binding | - | 0.8563 | 85.63% |
| Thyroid receptor binding | + | 0.5254 | 52.54% |
| Glucocorticoid receptor binding | - | 0.5599 | 55.99% |
| Aromatase binding | - | 0.8193 | 81.93% |
| PPAR gamma | - | 0.5476 | 54.76% |
| Honey bee toxicity | - | 0.7427 | 74.27% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9036 | 90.36% |
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 | 91.39% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.01% | 97.25% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.69% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.01% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.00% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.92% | 96.12% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.92% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.77% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10022698 |
| LOTUS | LTS0170179 |
| wikiData | Q105173631 |