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11-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradecanoic acid

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 e7f3e6a6-40b8-4b9b-ba57-77c58e62b2f1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 11-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradecanoic acid
SMILES (Canonical) CCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)OC3C(C(C(C(O3)C)O)O)O)O)O)O)O)OC4C(C(C(C(O4)C)O)O)O
SMILES (Isomeric) CCCC(CCCCCCCC(CC(=O)O)O)O[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[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O)O)O)O)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)O
InChI InChI=1S/C38H68O21/c1-5-11-20(13-10-8-6-7-9-12-19(39)14-22(40)41)56-38-34(59-37-31(50)27(46)24(43)17(3)54-37)28(47)25(44)21(57-38)15-52-35-32(51)29(48)33(18(4)55-35)58-36-30(49)26(45)23(42)16(2)53-36/h16-21,23-39,42-51H,5-15H2,1-4H3,(H,40,41)/t16-,17-,18-,19?,20?,21-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36+,37+,38-/m1/s1
InChI Key IHTNNAYGCYRBHL-AWKHDDLLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H68O21
Molecular Weight 860.90 g/mol
Exact Mass 860.42530917 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -2.91
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradecanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6928 69.28%
Caco-2 - 0.8745 87.45%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8496 84.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8907 89.07%
OATP1B3 inhibitior + 0.8538 85.38%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6686 66.86%
P-glycoprotein inhibitior + 0.7061 70.61%
P-glycoprotein substrate - 0.5168 51.68%
CYP3A4 substrate + 0.6557 65.57%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.8905 89.05%
CYP3A4 inhibition - 0.7723 77.23%
CYP2C9 inhibition - 0.8935 89.35%
CYP2C19 inhibition - 0.8573 85.73%
CYP2D6 inhibition - 0.9301 93.01%
CYP1A2 inhibition - 0.9084 90.84%
CYP2C8 inhibition - 0.7294 72.94%
CYP inhibitory promiscuity - 0.9495 94.95%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7324 73.24%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.8022 80.22%
Skin corrosion - 0.9632 96.32%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7163 71.63%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.9102 91.02%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7691 76.91%
Acute Oral Toxicity (c) III 0.6577 65.77%
Estrogen receptor binding + 0.7989 79.89%
Androgen receptor binding - 0.5417 54.17%
Thyroid receptor binding - 0.5626 56.26%
Glucocorticoid receptor binding + 0.5695 56.95%
Aromatase binding + 0.6219 62.19%
PPAR gamma + 0.6667 66.67%
Honey bee toxicity - 0.7886 78.86%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8308 83.08%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.78% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.01% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.28% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.39% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.14% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 89.72% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.55% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.33% 86.33%
CHEMBL3776 Q14790 Caspase-8 85.86% 97.06%
CHEMBL3401 O75469 Pregnane X receptor 85.76% 94.73%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 84.62% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.25% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.14% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.62% 96.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.90% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.85% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.82% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.22% 97.86%
CHEMBL221 P23219 Cyclooxygenase-1 80.08% 90.17%

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.
Elephantopus mollis

Cross-Links

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PubChem 22524429
NPASS NPC121980