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[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate

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 0d3ef404-dffa-4032-b295-6dd456014512
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate
SMILES (Canonical) CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CCCCCCCCCC(=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]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI InChI=1S/C61H106O25/c1-9-12-14-15-17-21-26-30-40(64)81-55-54(86-58-46(70)43(67)42(66)38(31-62)79-58)51(83-57-47(71)45(69)49(34(6)75-57)82-56(73)32(4)11-3)36(8)77-61(55)84-50-35(7)76-59-48(72)52(50)80-39(63)29-25-22-19-16-18-20-24-28-37(27-23-13-10-2)78-60-53(85-59)44(68)41(65)33(5)74-60/h32-38,41-55,57-62,65-72H,9-31H2,1-8H3/t32-,33+,34-,35-,36-,37-,38+,41-,42+,43-,44-,45-,46+,47+,48+,49-,50-,51-,52-,53+,54+,55+,57-,58-,59-,60-,61-/m0/s1
InChI Key FXRDIFRRBJEUGQ-OHSXYWBTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C61H106O25
Molecular Weight 1239.50 g/mol
Exact Mass 1238.70231886 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 3.52
H-Bond Acceptor 25
H-Bond Donor 9
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate

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 - 0.8660 86.60%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8196 81.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8132 81.32%
OATP1B3 inhibitior + 0.8390 83.90%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9746 97.46%
P-glycoprotein inhibitior + 0.7406 74.06%
P-glycoprotein substrate + 0.6951 69.51%
CYP3A4 substrate + 0.7120 71.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8881 88.81%
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 + 0.7065 70.65%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7568 75.68%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7244 72.44%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6717 67.17%
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 - 0.9218 92.18%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.8364 83.64%
Androgen receptor binding + 0.6143 61.43%
Thyroid receptor binding + 0.5306 53.06%
Glucocorticoid receptor binding + 0.6954 69.54%
Aromatase binding + 0.6115 61.15%
PPAR gamma + 0.7556 75.56%
Honey bee toxicity - 0.7327 73.27%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5448 54.48%
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 99.29% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.02% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 97.00% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.88% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.21% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.87% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 94.74% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.32% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.98% 93.56%
CHEMBL220 P22303 Acetylcholinesterase 91.65% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.25% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.13% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.99% 96.47%
CHEMBL4072 P07858 Cathepsin B 89.41% 93.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.70% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.40% 97.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.05% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.83% 90.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.58% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.28% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.68% 95.89%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.56% 90.24%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.46% 97.29%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.29% 83.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.25% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.11% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.31% 91.19%
CHEMBL237 P41145 Kappa opioid receptor 84.31% 98.10%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.27% 94.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.25% 92.86%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.23% 90.08%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.21% 82.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.17% 96.00%
CHEMBL299 P17252 Protein kinase C alpha 82.64% 98.03%
CHEMBL1968 P07099 Epoxide hydrolase 1 82.49% 98.57%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.77% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.29% 95.56%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.83% 96.37%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.76% 95.64%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.60% 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 imperati

Cross-Links

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PubChem 162983022
LOTUS LTS0098866
wikiData Q105004171