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(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-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 0bafbf07-2bf0-4867-bdf6-63a202ed25b2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H82O23/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-59-41-35(56)33(54)30(51)26(65-41)21-61-43-37(58)38(28(49)23(3)62-43)66-45-40(68-44-36(57)32(53)27(48)22(2)63-44)39(31(52)25(19-46)64-45)67-42-34(55)29(50)24(47)20-60-42/h22-58H,4-21H2,1-3H3/t22-,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33-,34-,35+,36-,37+,38-,39-,40+,41+,42+,43+,44+,45-/m0/s1
InChI Key OWZPTHQHOOCVNW-NVOYQUKRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H82O23
Molecular Weight 991.10 g/mol
Exact Mass 990.52468886 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -2.72
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-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 - 0.7635 76.35%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7067 70.67%
OATP2B1 inhibitior - 0.8619 86.19%
OATP1B1 inhibitior + 0.8726 87.26%
OATP1B3 inhibitior + 0.8697 86.97%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6672 66.72%
P-glycoprotein inhibitior + 0.6867 68.67%
P-glycoprotein substrate - 0.5607 56.07%
CYP3A4 substrate + 0.6533 65.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8329 83.29%
CYP3A4 inhibition - 0.7597 75.97%
CYP2C9 inhibition - 0.9066 90.66%
CYP2C19 inhibition - 0.8592 85.92%
CYP2D6 inhibition - 0.9359 93.59%
CYP1A2 inhibition - 0.9124 91.24%
CYP2C8 inhibition + 0.4772 47.72%
CYP inhibitory promiscuity - 0.9617 96.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7281 72.81%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.7889 78.89%
Skin corrosion - 0.9663 96.63%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7298 72.98%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8573 85.73%
skin sensitisation - 0.9315 93.15%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9099 90.99%
Acute Oral Toxicity (c) III 0.5902 59.02%
Estrogen receptor binding + 0.8015 80.15%
Androgen receptor binding - 0.5787 57.87%
Thyroid receptor binding - 0.5663 56.63%
Glucocorticoid receptor binding - 0.5728 57.28%
Aromatase binding + 0.6165 61.65%
PPAR gamma + 0.6671 66.71%
Honey bee toxicity - 0.8124 81.24%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5571 55.71%
Fish aquatic toxicity + 0.7486 74.86%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.82% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.50% 97.25%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 93.50% 80.33%
CHEMBL2581 P07339 Cathepsin D 92.01% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.95% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.25% 97.29%
CHEMBL1951 P21397 Monoamine oxidase A 90.11% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 89.52% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.06% 86.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.85% 92.08%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.59% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.06% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.53% 92.86%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.91% 90.24%
CHEMBL5255 O00206 Toll-like receptor 4 86.31% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.29% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.87% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.65% 91.81%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.40% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.01% 91.24%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.25% 95.83%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.73% 92.88%
CHEMBL2885 P07451 Carbonic anhydrase III 82.06% 87.45%

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.
Dimocarpus fumatus

Cross-Links

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PubChem 162982677
LOTUS LTS0068325
wikiData Q105202434