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Cyclohelminthol Y3

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 65174af2-8e28-451e-8b34-168dadab8b38
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name (1S,2R,3aS,5R,7S,7aR)-2-[(E)-but-2-enoyl]-1-[(1R,5S,6S)-1'-chloro-2'-[(1R,2R,3S)-6-chloro-1-methyl-4,7-dioxo-5-[(E)-prop-1-enyl]spiro[2.4]hept-5-en-2-yl]-5-hexyl-2,3',4,5'-tetraoxospiro[3-azabicyclo[3.1.0]hexane-6,4'-cyclopentene]-1-carbonyl]-2-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydroindene-5-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H45Cl2NO11/c1-6-9-10-11-14-39-36(54)45-37(55)42(39,32(49)27-24-18(4)15-20(35(52)53)16-21(24)17-38(27,56)23(46)13-8-3)41(39)31(48)25(29(44)34(41)51)26-19(5)40(26)30(47)22(12-7-2)28(43)33(40)50/h7-8,12-13,18-21,24,26-27,56H,6,9-11,14-17H2,1-5H3,(H,52,53)(H,45,54,55)/b12-7+,13-8+/t18-,19+,20+,21-,24+,26-,27+,38-,39-,40-,41-,42-/m0/s1
InChI Key FTGIVFUQJMQYFE-INWVDRSPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H45Cl2NO11
Molecular Weight 810.70 g/mol
Exact Mass 809.2369666 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.53
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cyclohelminthol Y3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 - 0.8433 84.33%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6177 61.77%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.8269 82.69%
OATP1B3 inhibitior + 0.9110 91.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6822 68.22%
BSEP inhibitior + 0.9749 97.49%
P-glycoprotein inhibitior + 0.7649 76.49%
P-glycoprotein substrate + 0.7490 74.90%
CYP3A4 substrate + 0.7234 72.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8938 89.38%
CYP3A4 inhibition - 0.6861 68.61%
CYP2C9 inhibition - 0.7077 70.77%
CYP2C19 inhibition - 0.6562 65.62%
CYP2D6 inhibition - 0.8916 89.16%
CYP1A2 inhibition - 0.7421 74.21%
CYP2C8 inhibition + 0.7724 77.24%
CYP inhibitory promiscuity - 0.5774 57.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8038 80.38%
Carcinogenicity (trinary) Danger 0.4440 44.40%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.6802 68.02%
Skin corrosion - 0.9115 91.15%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6444 64.44%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8376 83.76%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6499 64.99%
Acute Oral Toxicity (c) III 0.5057 50.57%
Estrogen receptor binding + 0.8084 80.84%
Androgen receptor binding + 0.7838 78.38%
Thyroid receptor binding + 0.6129 61.29%
Glucocorticoid receptor binding + 0.7381 73.81%
Aromatase binding + 0.6892 68.92%
PPAR gamma + 0.7617 76.17%
Honey bee toxicity - 0.7625 76.25%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6279 62.79%
Fish aquatic toxicity + 0.9876 98.76%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.00% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.41% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.74% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.53% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.95% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 92.71% 98.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.55% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.68% 98.95%
CHEMBL236 P41143 Delta opioid receptor 91.17% 99.35%
CHEMBL221 P23219 Cyclooxygenase-1 91.07% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.72% 86.33%
CHEMBL255 P29275 Adenosine A2b receptor 89.25% 98.59%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.95% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.19% 95.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.11% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.80% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.95% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.28% 93.03%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.03% 85.94%
CHEMBL1937 Q92769 Histone deacetylase 2 83.49% 94.75%
CHEMBL230 P35354 Cyclooxygenase-2 83.42% 89.63%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.74% 92.08%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.27% 91.71%
CHEMBL259 P32245 Melanocortin receptor 4 81.09% 95.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.88% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.71% 95.56%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.25% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.15% 92.50%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.00% 92.12%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.00% 96.00%

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 139591445
LOTUS LTS0207064
wikiData Q105001034