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[(2S,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl] dodecanoate

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 c38c34be-1ab4-43d2-81fd-cd79ac314e96
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl] dodecanoate
SMILES (Canonical) CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)OC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2O)OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@@H]([C@H](O4)C)O)O)CCCCC)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O
InChI InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-55-49(73)53(86-63-57(87-59-47(71)45(69)44(68)40(33-64)81-59)48(72)51(36(6)77-63)84-58(75)34(4)11-3)37(7)78-61(55)85-52-38(8)79-62-56(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80-60-54(88-62)46(70)43(67)35(5)76-60/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3/t34-,35+,36-,37-,38-,39-,40+,43+,44-,45-,46-,47+,48+,49+,50+,51-,52-,53-,54+,55+,56+,57+,59-,60-,61-,62-,63-/m0/s1
InChI Key SGBBBHGEGWUQEG-VPANDIOESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H110O25
Molecular Weight 1267.50 g/mol
Exact Mass 1266.73361899 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP 7.70
Atomic LogP (AlogP) 4.30
H-Bond Acceptor 25
H-Bond Donor 9
Rotatable Bonds 25

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl] dodecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6807 68.07%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8196 81.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8102 81.02%
OATP1B3 inhibitior + 0.8390 83.90%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9775 97.75%
P-glycoprotein inhibitior + 0.7376 73.76%
P-glycoprotein substrate + 0.6692 66.92%
CYP3A4 substrate + 0.7075 70.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8909 89.09%
CYP3A4 inhibition - 0.6899 68.99%
CYP2C9 inhibition - 0.8985 89.85%
CYP2C19 inhibition - 0.8467 84.67%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8724 87.24%
CYP2C8 inhibition + 0.6729 67.29%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7568 75.68%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7877 78.77%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6342 63.42%
skin sensitisation - 0.9386 93.86%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9107 91.07%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.8346 83.46%
Androgen receptor binding + 0.6101 61.01%
Thyroid receptor binding + 0.5398 53.98%
Glucocorticoid receptor binding + 0.7059 70.59%
Aromatase binding + 0.5960 59.60%
PPAR gamma + 0.7575 75.75%
Honey bee toxicity - 0.7493 74.93%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5548 55.48%
Fish aquatic toxicity + 0.9302 93.02%

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
CHEMBL2581 P07339 Cathepsin D 99.31% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.07% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 96.78% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.48% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.92% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 94.76% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.52% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.44% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.04% 93.56%
CHEMBL220 P22303 Acetylcholinesterase 93.36% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.71% 97.36%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.42% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.92% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.96% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.92% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.37% 92.62%
CHEMBL4072 P07858 Cathepsin B 88.23% 93.67%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 87.63% 90.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.51% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.99% 97.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.97% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 86.00% 98.10%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.70% 90.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.68% 92.86%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.41% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.40% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.04% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 84.86% 98.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.82% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.66% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.50% 96.21%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.35% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.29% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.22% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.06% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.92% 90.71%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.61% 96.37%
CHEMBL2514 O95665 Neurotensin receptor 2 81.20% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.98% 99.23%
CHEMBL3524 P56524 Histone deacetylase 4 80.96% 92.97%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.80% 83.00%
CHEMBL1968 P07099 Epoxide hydrolase 1 80.74% 98.57%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.31% 95.64%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.04% 92.32%

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 murucoides

Cross-Links

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PubChem 163077538
LOTUS LTS0160201
wikiData Q105252213