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(2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 768014f7-a576-4a33-97a9-dcc3d9ce5883
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CCCCCCCCCCCCCCCCOC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCO[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@H]([C@@H](O4)C)O)O)O)O)O)O)O
InChI InChI=1S/C40H74O19/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-52-37-32(49)30(47)28(45)24(57-37)20-53-38-34(51)35(26(43)22(3)54-38)58-40-36(31(48)27(44)23(19-41)56-40)59-39-33(50)29(46)25(42)21(2)55-39/h21-51H,4-20H2,1-3H3/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40-/m0/s1
InChI Key BKRQIPLGUIMVQN-VNKGIKSXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H74O19
Molecular Weight 859.00 g/mol
Exact Mass 858.48243013 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -1.19
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 - 0.8062 80.62%
Caco-2 - 0.8671 86.71%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7561 75.61%
OATP2B1 inhibitior - 0.7242 72.42%
OATP1B1 inhibitior + 0.8801 88.01%
OATP1B3 inhibitior + 0.8813 88.13%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.6249 62.49%
P-glycoprotein inhibitior + 0.6580 65.80%
P-glycoprotein substrate - 0.7274 72.74%
CYP3A4 substrate + 0.6084 60.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8329 83.29%
CYP3A4 inhibition - 0.8147 81.47%
CYP2C9 inhibition - 0.8809 88.09%
CYP2C19 inhibition - 0.8219 82.19%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.8965 89.65%
CYP2C8 inhibition - 0.6086 60.86%
CYP inhibitory promiscuity - 0.9195 91.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7120 71.20%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.8260 82.60%
Skin corrosion - 0.9687 96.87%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7058 70.58%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8198 81.98%
skin sensitisation - 0.9305 93.05%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.7778 77.78%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.7717 77.17%
Acute Oral Toxicity (c) III 0.5933 59.33%
Estrogen receptor binding + 0.7717 77.17%
Androgen receptor binding - 0.5774 57.74%
Thyroid receptor binding - 0.5841 58.41%
Glucocorticoid receptor binding - 0.6170 61.70%
Aromatase binding + 0.6143 61.43%
PPAR gamma + 0.6549 65.49%
Honey bee toxicity - 0.8417 84.17%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5524 55.24%
Fish aquatic toxicity + 0.8187 81.87%

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 94.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.02% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.48% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.26% 92.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.14% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.08% 97.36%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.42% 97.29%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 90.22% 90.24%
CHEMBL2581 P07339 Cathepsin D 89.20% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.00% 86.33%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 88.92% 80.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.73% 92.86%
CHEMBL3401 O75469 Pregnane X receptor 86.25% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 85.63% 91.49%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.07% 91.81%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.17% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.13% 92.50%
CHEMBL2885 P07451 Carbonic anhydrase III 83.11% 87.45%
CHEMBL1977 P11473 Vitamin D receptor 82.86% 99.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.69% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 82.10% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.96% 93.56%

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 162915326
LOTUS LTS0139941
wikiData Q104937751