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CID 139583645

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 57a226ca-2c43-4ecc-b63a-99d1bf5dd626
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name (3R,4S,5S,6S)-2,6-diethyl-3,5-dimethyloxane-2,4-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H22O3/c1-5-9-7(3)10(12)8(4)11(13,6-2)14-9/h7-10,12-13H,5-6H2,1-4H3/t7-,8-,9+,10+,11?/m1/s1
InChI Key QDJKQVLUTJJLAC-XSIKWTSOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C11H22O3
Molecular Weight 202.29 g/mol
Exact Mass 202.15689456 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 139583645

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7585 75.85%
Caco-2 + 0.5603 56.03%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5632 56.32%
OATP2B1 inhibitior - 0.8447 84.47%
OATP1B1 inhibitior + 0.9243 92.43%
OATP1B3 inhibitior + 0.9554 95.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9666 96.66%
P-glycoprotein inhibitior - 0.9574 95.74%
P-glycoprotein substrate - 0.8466 84.66%
CYP3A4 substrate - 0.5920 59.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7779 77.79%
CYP3A4 inhibition - 0.7734 77.34%
CYP2C9 inhibition - 0.9065 90.65%
CYP2C19 inhibition - 0.8298 82.98%
CYP2D6 inhibition - 0.9518 95.18%
CYP1A2 inhibition - 0.9486 94.86%
CYP2C8 inhibition - 0.9454 94.54%
CYP inhibitory promiscuity - 0.9288 92.88%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.7281 72.81%
Eye corrosion - 0.9443 94.43%
Eye irritation - 0.8157 81.57%
Skin irritation - 0.5744 57.44%
Skin corrosion - 0.8069 80.69%
Ames mutagenesis - 0.5732 57.32%
Human Ether-a-go-go-Related Gene inhibition - 0.7541 75.41%
Micronuclear - 0.6941 69.41%
Hepatotoxicity - 0.5423 54.23%
skin sensitisation - 0.7592 75.92%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity - 0.6591 65.91%
Acute Oral Toxicity (c) III 0.7154 71.54%
Estrogen receptor binding - 0.7283 72.83%
Androgen receptor binding - 0.7855 78.55%
Thyroid receptor binding - 0.6139 61.39%
Glucocorticoid receptor binding - 0.8329 83.29%
Aromatase binding - 0.7759 77.59%
PPAR gamma - 0.7585 75.85%
Honey bee toxicity - 0.8906 89.06%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.5818 58.18%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.44% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.79% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.59% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.45% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.63% 91.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139583645
LOTUS LTS0240253
wikiData Q75064948