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Halogenated monoterpenes

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 42593c31-fa9d-49ef-ad75-e28d5bf8159b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
IUPAC Name (3Z)-6-bromo-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H13Br2Cl/c1-7(2)10(12)5-4-9(6-11)8(3)13/h6H,3-5H2,1-2H3/b9-6-
InChI Key HADZLPWHSAKXHN-TWGQIWQCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C10H13Br2Cl
Molecular Weight 328.47 g/mol
Exact Mass 327.90520 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.49
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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CHEMBL455474
InChI=1/C10H13Br2Cl/c1-7(2)10(12)5-4-9(6-11)8(3)13/h6H,3-5H2,1-2H3/b9-6

2D Structure

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2D Structure of Halogenated monoterpenes

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 + 0.8508 85.08%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Nucleus 0.4501 45.01%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.8920 89.20%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6207 62.07%
P-glycoprotein inhibitior - 0.9638 96.38%
P-glycoprotein substrate - 0.9090 90.90%
CYP3A4 substrate - 0.5592 55.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7749 77.49%
CYP3A4 inhibition - 0.9491 94.91%
CYP2C9 inhibition - 0.8074 80.74%
CYP2C19 inhibition - 0.7053 70.53%
CYP2D6 inhibition - 0.9001 90.01%
CYP1A2 inhibition - 0.7082 70.82%
CYP2C8 inhibition - 0.8918 89.18%
CYP inhibitory promiscuity - 0.7136 71.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5253 52.53%
Carcinogenicity (trinary) Non-required 0.5255 52.55%
Eye corrosion + 0.6475 64.75%
Eye irritation + 0.6264 62.64%
Skin irritation + 0.6790 67.90%
Skin corrosion - 0.5711 57.11%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5787 57.87%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.7677 76.77%
skin sensitisation + 0.7385 73.85%
Respiratory toxicity - 0.8444 84.44%
Reproductive toxicity - 0.8556 85.56%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity + 0.8258 82.58%
Acute Oral Toxicity (c) III 0.7547 75.47%
Estrogen receptor binding - 0.8389 83.89%
Androgen receptor binding - 0.7290 72.90%
Thyroid receptor binding - 0.7183 71.83%
Glucocorticoid receptor binding - 0.4745 47.45%
Aromatase binding - 0.5207 52.07%
PPAR gamma + 0.7441 74.41%
Honey bee toxicity - 0.7819 78.19%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9808 98.08%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.14% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.12% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.88% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.82% 97.21%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.82% 89.34%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.67% 92.29%

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 11493622
LOTUS LTS0173493
wikiData Q105024816