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[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-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 7d456ad8-d61b-4770-bdd8-8cfbf5efe8c3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-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)O)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)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI InChI=1S/C58H102O24/c1-7-9-11-12-13-14-17-20-24-28-37(60)77-52-46(69)48(79-56-51(44(67)40(63)32(4)72-56)81-54-45(68)42(65)41(64)36(30-59)76-54)33(5)73-57(52)80-49-34(6)74-58-53(47(49)70)78-38(61)29-25-21-18-15-16-19-23-27-35(26-22-10-8-2)75-55-50(82-58)43(66)39(62)31(3)71-55/h31-36,39-59,62-70H,7-30H2,1-6H3/t31-,32+,33+,34+,35+,36-,39-,40+,41-,42+,43+,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54+,55+,56+,57+,58+/m1/s1
InChI Key GPKPGNBAWUNOQB-BHSDDQTOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H102O24
Molecular Weight 1183.40 g/mol
Exact Mass 1182.67610412 g/mol
Topological Polar Surface Area (TPSA) 347.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 2.71
H-Bond Acceptor 24
H-Bond Donor 10
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-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 - 0.8693 86.93%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8196 81.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8082 80.82%
OATP1B3 inhibitior + 0.8390 83.90%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9506 95.06%
P-glycoprotein inhibitior + 0.7282 72.82%
P-glycoprotein substrate + 0.6161 61.61%
CYP3A4 substrate + 0.6992 69.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8851 88.51%
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 + 0.6339 63.39%
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 - 0.9005 90.05%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7701 77.01%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7217 72.17%
skin sensitisation - 0.9386 93.86%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8810 88.10%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.8352 83.52%
Androgen receptor binding + 0.5505 55.05%
Thyroid receptor binding - 0.4912 49.12%
Glucocorticoid receptor binding + 0.6410 64.10%
Aromatase binding + 0.6038 60.38%
PPAR gamma + 0.7291 72.91%
Honey bee toxicity - 0.7781 77.81%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5948 59.48%
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 98.74% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.94% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 96.55% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.99% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 94.52% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.41% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.19% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.63% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 90.44% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.93% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.24% 89.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 88.90% 90.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.72% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.47% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.68% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.51% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.41% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.03% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 84.36% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.41% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.39% 94.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.17% 96.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.58% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.11% 91.81%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.00% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.88% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.87% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.79% 92.86%
CHEMBL3401 O75469 Pregnane X receptor 80.44% 94.73%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.26% 82.50%

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 arborescens

Cross-Links

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PubChem 162920654
LOTUS LTS0121539
wikiData Q105014938