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methyl 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate

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 e5da1952-fe91-4b78-8992-a76d7a5a8e41
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name methyl 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
SMILES (Canonical) CCCCCC(CCCCCCCCCC(=O)OC)OC1C(C(C(C(O1)C)O)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)CC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O)O
SMILES (Isomeric) CCCCCC(CCCCCCCCCC(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C)O)O)O)C[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)O
InChI InChI=1S/C54H96O28/c1-7-8-14-17-27(18-15-12-10-9-11-13-16-19-32(57)71-6)76-53-48(41(66)35(60)25(4)74-53)82-54-49(43(68)38(63)31(22-56)78-54)81-50-36(61)28(46(26(5)75-50)79-51-44(69)39(64)33(58)23(2)72-51)20-29-47(42(67)37(62)30(21-55)77-29)80-52-45(70)40(65)34(59)24(3)73-52/h23-31,33-56,58-70H,7-22H2,1-6H3/t23-,24-,25-,26+,27?,28+,29+,30-,31-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45-,46+,47+,48-,49-,50+,51+,52+,53+,54+/m1/s1
InChI Key XEDWBBOLVGMERH-NCOBWLNYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H96O28
Molecular Weight 1193.30 g/mol
Exact Mass 1192.60881240 g/mol
Topological Polar Surface Area (TPSA) 431.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -3.67
H-Bond Acceptor 28
H-Bond Donor 15
Rotatable Bonds 28

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7564 75.64%
Caco-2 - 0.8688 86.88%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8086 80.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8418 84.18%
OATP1B3 inhibitior + 0.8807 88.07%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8659 86.59%
P-glycoprotein inhibitior + 0.7335 73.35%
P-glycoprotein substrate + 0.5469 54.69%
CYP3A4 substrate + 0.6789 67.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8963 89.63%
CYP3A4 inhibition - 0.8320 83.20%
CYP2C9 inhibition - 0.8927 89.27%
CYP2C19 inhibition - 0.8295 82.95%
CYP2D6 inhibition - 0.9319 93.19%
CYP1A2 inhibition - 0.9115 91.15%
CYP2C8 inhibition - 0.5614 56.14%
CYP inhibitory promiscuity - 0.9441 94.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7303 73.03%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.8351 83.51%
Skin corrosion - 0.9687 96.87%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7858 78.58%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7447 74.47%
skin sensitisation - 0.9275 92.75%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity - 0.6778 67.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7711 77.11%
Acute Oral Toxicity (c) III 0.5879 58.79%
Estrogen receptor binding + 0.8422 84.22%
Androgen receptor binding + 0.6185 61.85%
Thyroid receptor binding - 0.5208 52.08%
Glucocorticoid receptor binding + 0.6334 63.34%
Aromatase binding + 0.6529 65.29%
PPAR gamma + 0.7354 73.54%
Honey bee toxicity - 0.7293 72.93%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6752 67.52%
Fish aquatic toxicity + 0.7643 76.43%

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 98.17% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.02% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.30% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 95.31% 92.50%
CHEMBL2581 P07339 Cathepsin D 94.48% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.51% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.59% 92.86%
CHEMBL299 P17252 Protein kinase C alpha 91.40% 98.03%
CHEMBL256 P0DMS8 Adenosine A3 receptor 89.52% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.82% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.71% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 88.50% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.75% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.60% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.38% 96.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.93% 96.61%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.91% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.72% 97.36%
CHEMBL4374 Q9Y5X4 Photoreceptor-specific nuclear receptor 85.36% 85.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.57% 95.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.55% 85.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.57% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 83.40% 91.19%
CHEMBL2474 P53582 Methionine aminopeptidase 1 82.83% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.86% 95.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.63% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.55% 96.47%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.15% 94.00%

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.
Ipomoea purga

Cross-Links

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PubChem 162865208
LOTUS LTS0268296
wikiData Q103815828