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Cyclohelminthol IV

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 ede518f0-dc06-4983-8491-98ef9b914361
Taxonomy Organohalogen compounds > Halohydrins > Chlorohydrins
IUPAC Name (1R,2S,3R)-2,4-dichloro-5-[(E)-prop-1-enyl]cyclopent-4-ene-1,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C8H10Cl2O2/c1-2-3-4-5(9)8(12)6(10)7(4)11/h2-3,6-8,11-12H,1H3/b3-2+/t6-,7+,8-/m0/s1
InChI Key CHSXQUZDKBHQRP-MFJXDXPJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C8H10Cl2O2
Molecular Weight 209.07 g/mol
Exact Mass 208.0057849 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.40
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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(1R,2S,3R)-2,4-dichloro-5-[(E)-prop-1-enyl]cyclopent-4-ene-1,3-diol
(1R,2S,3R)-2,4-dichloro-5-((E)-prop-1-enyl)cyclopent-4-ene-1,3-diol
RefChem:129493
CHEBI:207887

2D Structure

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2D Structure of Cyclohelminthol IV

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9873 98.73%
Caco-2 + 0.5073 50.73%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6128 61.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8904 89.04%
OATP1B3 inhibitior + 0.9584 95.84%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9338 93.38%
BSEP inhibitior - 0.8571 85.71%
P-glycoprotein inhibitior - 0.9611 96.11%
P-glycoprotein substrate - 0.9215 92.15%
CYP3A4 substrate - 0.5809 58.09%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.7969 79.69%
CYP3A4 inhibition - 0.6915 69.15%
CYP2C9 inhibition + 0.5585 55.85%
CYP2C19 inhibition + 0.5068 50.68%
CYP2D6 inhibition - 0.8535 85.35%
CYP1A2 inhibition - 0.6036 60.36%
CYP2C8 inhibition - 0.8936 89.36%
CYP inhibitory promiscuity + 0.6293 62.93%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6698 66.98%
Carcinogenicity (trinary) Non-required 0.4553 45.53%
Eye corrosion - 0.7600 76.00%
Eye irritation - 0.6497 64.97%
Skin irritation + 0.5846 58.46%
Skin corrosion + 0.7236 72.36%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7730 77.30%
Micronuclear - 0.6167 61.67%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation + 0.6271 62.71%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity + 0.6734 67.34%
Acute Oral Toxicity (c) III 0.6159 61.59%
Estrogen receptor binding - 0.7174 71.74%
Androgen receptor binding - 0.7873 78.73%
Thyroid receptor binding - 0.5441 54.41%
Glucocorticoid receptor binding - 0.8295 82.95%
Aromatase binding - 0.8579 85.79%
PPAR gamma - 0.5999 59.99%
Honey bee toxicity - 0.6236 62.36%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.7973 79.73%

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 85.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.45% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.80% 94.45%

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 139586888
LOTUS LTS0241674
wikiData Q77516847