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Cyclohelminthol II

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 25ae3238-f817-4f09-9d8d-318fa86642d8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-haloketones > Alpha-chloroketones
IUPAC Name (4S)-2-chloro-4-hydroxy-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C8H9ClO2/c1-2-3-5-6(10)4-7(11)8(5)9/h2-3,6,10H,4H2,1H3/b3-2+/t6-/m0/s1
InChI Key PYTMCMKMFWWFCF-SZKDQXIBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C8H9ClO2
Molecular Weight 172.61 g/mol
Exact Mass 172.0291072 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.39
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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(4S)-2-chloro-4-hydroxy-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
(4S)-2-chloro-4-hydroxy-3-((E)-prop-1-enyl)cyclopent-2-en-1-one
RefChem:129491
CHEBI:225568

2D Structure

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2D Structure of Cyclohelminthol II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.6637 66.37%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7415 74.15%
OATP2B1 inhibitior - 0.8641 86.41%
OATP1B1 inhibitior + 0.9150 91.50%
OATP1B3 inhibitior + 0.9600 96.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9049 90.49%
P-glycoprotein inhibitior - 0.9798 97.98%
P-glycoprotein substrate - 0.9483 94.83%
CYP3A4 substrate - 0.5820 58.20%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8596 85.96%
CYP3A4 inhibition - 0.8856 88.56%
CYP2C9 inhibition - 0.7650 76.50%
CYP2C19 inhibition - 0.6569 65.69%
CYP2D6 inhibition - 0.8893 88.93%
CYP1A2 inhibition - 0.8443 84.43%
CYP2C8 inhibition - 0.9672 96.72%
CYP inhibitory promiscuity - 0.8439 84.39%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6464 64.64%
Carcinogenicity (trinary) Non-required 0.4691 46.91%
Eye corrosion - 0.7001 70.01%
Eye irritation + 0.8557 85.57%
Skin irritation + 0.6253 62.53%
Skin corrosion - 0.5408 54.08%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6537 65.37%
Micronuclear - 0.5719 57.19%
Hepatotoxicity + 0.6781 67.81%
skin sensitisation + 0.6367 63.67%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.7685 76.85%
Acute Oral Toxicity (c) III 0.7704 77.04%
Estrogen receptor binding - 0.8673 86.73%
Androgen receptor binding - 0.8515 85.15%
Thyroid receptor binding - 0.7794 77.94%
Glucocorticoid receptor binding - 0.8879 88.79%
Aromatase binding - 0.9207 92.07%
PPAR gamma - 0.7039 70.39%
Honey bee toxicity - 0.8519 85.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.6680 66.80%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.63% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.18% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.74% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.90% 89.34%
CHEMBL2581 P07339 Cathepsin D 83.79% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.20% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.35% 96.09%

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 139587854
LOTUS LTS0141485
wikiData Q77625386