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[4-(Chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-(3-methyloxiran-2-yl)prop-2-enoate

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 fc406943-709e-42bc-a0dc-7bbb11fffffb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
IUPAC Name [4-(chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-(3-methyloxiran-2-yl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H33ClO6/c1-13(2)6-8-17-21(4,29-17)20-19(26-5)16(10-11-22(20,25)12-23)28-18(24)9-7-15-14(3)27-15/h6-7,9,14-17,19-20,25H,8,10-12H2,1-5H3
InChI Key HVVQOFBOWDNQCO-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H33ClO6
Molecular Weight 428.90 g/mol
Exact Mass 428.1965665 g/mol
Topological Polar Surface Area (TPSA) 80.80 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-(Chloromethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 3-(3-methyloxiran-2-yl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9823 98.23%
Caco-2 - 0.6186 61.86%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8114 81.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8804 88.04%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9090 90.90%
P-glycoprotein inhibitior + 0.5777 57.77%
P-glycoprotein substrate - 0.5280 52.80%
CYP3A4 substrate + 0.7164 71.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9004 90.04%
CYP3A4 inhibition - 0.8627 86.27%
CYP2C9 inhibition - 0.7774 77.74%
CYP2C19 inhibition - 0.7736 77.36%
CYP2D6 inhibition - 0.9264 92.64%
CYP1A2 inhibition - 0.8636 86.36%
CYP2C8 inhibition + 0.4661 46.61%
CYP inhibitory promiscuity - 0.9354 93.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8368 83.68%
Carcinogenicity (trinary) Non-required 0.5091 50.91%
Eye corrosion - 0.9807 98.07%
Eye irritation - 0.9425 94.25%
Skin irritation - 0.6675 66.75%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7099 70.99%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5766 57.66%
skin sensitisation - 0.7265 72.65%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.6054 60.54%
Acute Oral Toxicity (c) III 0.5358 53.58%
Estrogen receptor binding + 0.8848 88.48%
Androgen receptor binding + 0.5739 57.39%
Thyroid receptor binding + 0.7070 70.70%
Glucocorticoid receptor binding + 0.7512 75.12%
Aromatase binding + 0.5422 54.22%
PPAR gamma + 0.6881 68.81%
Honey bee toxicity - 0.6771 67.71%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.8842 88.42%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.69% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.80% 91.11%
CHEMBL3922 P50579 Methionine aminopeptidase 2 97.05% 97.28%
CHEMBL221 P23219 Cyclooxygenase-1 95.78% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.44% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.03% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.05% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 90.33% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.34% 96.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.86% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.48% 95.50%
CHEMBL2664 P23526 Adenosylhomocysteinase 84.21% 86.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.11% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.59% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.54% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.50% 91.07%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.31% 89.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.19% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.74% 95.89%
CHEMBL5028 O14672 ADAM10 82.69% 97.50%
CHEMBL233 P35372 Mu opioid receptor 81.57% 97.93%
CHEMBL5255 O00206 Toll-like receptor 4 81.33% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.63% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.10% 100.00%

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 163016541
LOTUS LTS0268235
wikiData Q104168446