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(E)-(2S,5S,6S,7S)-1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-oct-3-ene

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1260a618-88eb-4202-a15a-b0be601e5baa
Taxonomy Organohalogen compounds > Organochlorides
IUPAC Name (E,2S,5S,6S,7S)-1,5,7-tribromo-2,6,8-trichloro-2,6-dimethyloct-3-ene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H14Br3Cl3/c1-9(15,6-11)4-3-7(12)10(2,16)8(13)5-14/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8-,9-,10-/m0/s1
InChI Key PHKONGFYKSGPSW-DIAJGAPXSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14Br3Cl3
Molecular Weight 480.30 g/mol
Exact Mass 477.76907 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.70
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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(E,2S,5S,6S,7S)-1,5,7-tribromo-2,6,8-trichloro-2,6-dimethyl-oct-3-ene

2D Structure

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2D Structure of (E)-(2S,5S,6S,7S)-1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-oct-3-ene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9860 98.60%
Caco-2 + 0.5250 52.50%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.5836 58.36%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8696 86.96%
OATP1B3 inhibitior + 0.9442 94.42%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6406 64.06%
P-glycoprotein inhibitior - 0.9195 91.95%
P-glycoprotein substrate - 0.8977 89.77%
CYP3A4 substrate - 0.5198 51.98%
CYP2C9 substrate - 0.5814 58.14%
CYP2D6 substrate - 0.7947 79.47%
CYP3A4 inhibition - 0.8790 87.90%
CYP2C9 inhibition - 0.8233 82.33%
CYP2C19 inhibition - 0.7111 71.11%
CYP2D6 inhibition - 0.9013 90.13%
CYP1A2 inhibition - 0.7339 73.39%
CYP2C8 inhibition - 0.9012 90.12%
CYP inhibitory promiscuity - 0.8282 82.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6336 63.36%
Carcinogenicity (trinary) Non-required 0.4686 46.86%
Eye corrosion + 0.8989 89.89%
Eye irritation - 0.9557 95.57%
Skin irritation + 0.7640 76.40%
Skin corrosion - 0.6074 60.74%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7111 71.11%
Micronuclear - 0.9400 94.00%
Hepatotoxicity + 0.9000 90.00%
skin sensitisation + 0.7315 73.15%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.6053 60.53%
Acute Oral Toxicity (c) III 0.7969 79.69%
Estrogen receptor binding - 0.7356 73.56%
Androgen receptor binding - 0.7915 79.15%
Thyroid receptor binding + 0.5486 54.86%
Glucocorticoid receptor binding + 0.5416 54.16%
Aromatase binding - 0.6139 61.39%
PPAR gamma - 0.7094 70.94%
Honey bee toxicity - 0.5590 55.90%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9629 96.29%

Targets

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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 91.71% 89.34%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.57% 97.25%
CHEMBL2581 P07339 Cathepsin D 86.34% 98.95%
CHEMBL2885 P07451 Carbonic anhydrase III 84.96% 87.45%
CHEMBL3401 O75469 Pregnane X receptor 83.27% 94.73%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.95% 97.23%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 6475607
LOTUS LTS0113219
wikiData Q105209023