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(2S,3R,4S,5R)-2-[(2R)-3-[(Z)-tetracos-17-enoxy]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropoxy]oxane-3,4,5-triol

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 7033eedf-5be7-474f-90dc-96e15bbd2eb6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (2S,3R,4S,5R)-2-[(2R)-3-[(Z)-tetracos-17-enoxy]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropoxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H70O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44-25-29(48-37-35(43)33(41)31(39)28-47-37)26-45-36-34(42)32(40)30(38)27-46-36/h7-8,29-43H,2-6,9-28H2,1H3/b8-7-/t29-,30-,31-,32+,33+,34-,35-,36-,37+/m1/s1
InChI Key OPZNNJKHLOWGPD-SJQAGKQNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H70O11
Molecular Weight 690.90 g/mol
Exact Mass 690.49181304 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 29

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R)-2-[(2R)-3-[(Z)-tetracos-17-enoxy]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropoxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5981 59.81%
Caco-2 - 0.8429 84.29%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6975 69.75%
OATP2B1 inhibitior - 0.5709 57.09%
OATP1B1 inhibitior + 0.8466 84.66%
OATP1B3 inhibitior + 0.8896 88.96%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6940 69.40%
P-glycoprotein inhibitior + 0.6283 62.83%
P-glycoprotein substrate - 0.7248 72.48%
CYP3A4 substrate + 0.6284 62.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.8388 83.88%
CYP2C9 inhibition - 0.9120 91.20%
CYP2C19 inhibition - 0.8078 80.78%
CYP2D6 inhibition - 0.9182 91.82%
CYP1A2 inhibition - 0.8926 89.26%
CYP2C8 inhibition - 0.6506 65.06%
CYP inhibitory promiscuity - 0.9566 95.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6767 67.67%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7174 71.74%
Skin corrosion - 0.9536 95.36%
Ames mutagenesis - 0.6787 67.87%
Human Ether-a-go-go-Related Gene inhibition + 0.8207 82.07%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8290 82.90%
skin sensitisation - 0.8761 87.61%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8465 84.65%
Acute Oral Toxicity (c) III 0.5954 59.54%
Estrogen receptor binding + 0.8131 81.31%
Androgen receptor binding - 0.5850 58.50%
Thyroid receptor binding - 0.6095 60.95%
Glucocorticoid receptor binding - 0.5965 59.65%
Aromatase binding + 0.5882 58.82%
PPAR gamma + 0.6048 60.48%
Honey bee toxicity - 0.9014 90.14%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6563 65.63%
Fish aquatic toxicity + 0.8832 88.32%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 96.69% 99.17%
CHEMBL2581 P07339 Cathepsin D 95.23% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.05% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.92% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.80% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 92.04% 85.94%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 90.68% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.04% 92.08%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.44% 95.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.88% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.81% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.69% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.99% 97.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 86.64% 80.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.38% 96.47%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.12% 97.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.02% 92.88%
CHEMBL5255 O00206 Toll-like receptor 4 84.41% 92.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.72% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.54% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.84% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.06% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.92% 98.75%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.72% 95.58%

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 57392733
LOTUS LTS0115686
wikiData Q105196663