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[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-5-dodecanoyloxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,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-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-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 0ad4384c-f47e-4dcb-9311-6ce891615527
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-5-dodecanoyloxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,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-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
SMILES (Canonical) CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC(C(C2O)O)OC3C(C(C(OC3OC(CCCCC)CCCCCCCCCC(=O)OC4C(C(C(OC4OC5C(C(OC(C5OC(=O)CCCCCCCCCCC)OC6C(OC7C(C6O)OC(=O)CCCCCCCCCC(OC8C(O7)C(C(C(O8)C)O)O)CCCCC)C)C)OC9C(C(C(C(O9)C)OC(=O)C(C)C)O)O)C)O)O)C)O)O)C)C)OC1C(C(C(C(O1)C)OC(=O)C(C)C)O)O)OC1CC(C(C(C1O)O)O)C
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]([C@@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]([C@H]([C@@H](O[C@H]4O[C@@H]5[C@H]([C@@H](O[C@H]([C@@H]5OC(=O)CCCCCCCCCCC)O[C@H]6[C@@H](O[C@@H]7[C@@H]([C@@H]6O)OC(=O)CCCCCCCCC[C@@H](O[C@H]8[C@H](O7)[C@H]([C@H]([C@H](O8)C)O)O)CCCCC)C)C)O[C@H]9[C@@H]([C@@H]([C@@H]([C@@H](O9)C)OC(=O)C(C)C)O)O)C)O)O)C)O)O)C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)C(C)C)O)O)O[C@@H]1C[C@H]([C@@H]([C@H]([C@H]1O)O)O)C
InChI InChI=1S/C125H218O47/c1-19-23-27-29-31-33-39-45-55-63-83(128)162-113-111(159-80-65-68(9)85(130)90(135)89(80)134)105(168-117-97(142)94(139)101(72(13)151-117)164-115(146)66(5)6)76(17)155-124(113)166-103-74(15)153-119(99(144)96(103)141)170-108-92(137)87(132)69(10)148-120(108)157-78(57-49-25-21-3)59-51-43-37-35-41-47-53-61-81(126)160-107-91(136)86(131)71(12)150-122(107)172-112-106(169-118-98(143)95(140)102(73(14)152-118)165-116(147)67(7)8)77(18)156-125(114(112)163-84(129)64-56-46-40-34-32-30-28-24-20-2)167-104-75(16)154-123-110(100(104)145)161-82(127)62-54-48-42-36-38-44-52-60-79(58-50-26-22-4)158-121-109(171-123)93(138)88(133)70(11)149-121/h66-80,85-114,117-125,130-145H,19-65H2,1-18H3/t68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80-,85+,86+,87+,88+,89+,90-,91-,92+,93+,94+,95+,96+,97-,98-,99-,100-,101+,102-,103+,104+,105+,106+,107-,108-,109-,110-,111-,112-,113-,114-,117+,118+,119+,120+,121+,122+,123+,124+,125+/m1/s1
InChI Key DTEIVMDGEUSUOI-IKIOFCMYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C125H218O47
Molecular Weight 2473.00 g/mol
Exact Mass 2472.4701989 g/mol
Topological Polar Surface Area (TPSA) 657.00 Ų
XlogP 16.50
Atomic LogP (AlogP) 10.54
H-Bond Acceptor 47
H-Bond Donor 16
Rotatable Bonds 61

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-5-dodecanoyloxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,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-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-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 - 0.5144 51.44%
Caco-2 - 0.8572 85.72%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7995 79.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8219 82.19%
OATP1B3 inhibitior - 0.2234 22.34%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9770 97.70%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate + 0.7876 78.76%
CYP3A4 substrate + 0.7373 73.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8973 89.73%
CYP3A4 inhibition - 0.6687 66.87%
CYP2C9 inhibition - 0.8605 86.05%
CYP2C19 inhibition - 0.8091 80.91%
CYP2D6 inhibition - 0.9312 93.12%
CYP1A2 inhibition - 0.9078 90.78%
CYP2C8 inhibition + 0.7551 75.51%
CYP inhibitory promiscuity - 0.9704 97.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7490 74.90%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.7446 74.46%
Skin corrosion - 0.9331 93.31%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7637 76.37%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6038 60.38%
skin sensitisation - 0.8988 89.88%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8582 85.82%
Acute Oral Toxicity (c) III 0.5760 57.60%
Estrogen receptor binding + 0.7965 79.65%
Androgen receptor binding + 0.6681 66.81%
Thyroid receptor binding + 0.6339 63.39%
Glucocorticoid receptor binding + 0.8043 80.43%
Aromatase binding + 0.6472 64.72%
PPAR gamma + 0.8151 81.51%
Honey bee toxicity - 0.6829 68.29%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7033 70.33%
Fish aquatic toxicity + 0.9746 97.46%

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 99.12% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.70% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.21% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 96.96% 95.00%
CHEMBL5255 O00206 Toll-like receptor 4 96.03% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.74% 99.17%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 94.73% 90.24%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.66% 97.36%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.50% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.44% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.74% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.36% 96.38%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.35% 83.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.62% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.44% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.23% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.75% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 90.61% 98.03%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 90.49% 96.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.70% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.29% 90.08%
CHEMBL340 P08684 Cytochrome P450 3A4 89.05% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.51% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 88.47% 97.79%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.72% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.62% 95.89%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.17% 85.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.51% 86.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.74% 94.66%
CHEMBL1968 P07099 Epoxide hydrolase 1 83.66% 98.57%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.65% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.31% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.16% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.91% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.53% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.33% 94.33%
CHEMBL1951 P21397 Monoamine oxidase A 82.30% 91.49%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 82.27% 95.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.25% 96.37%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.19% 95.89%
CHEMBL4072 P07858 Cathepsin B 82.15% 93.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.45% 98.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.31% 82.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.25% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.02% 97.33%
CHEMBL2514 O95665 Neurotensin receptor 2 80.68% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 80.49% 93.18%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.46% 92.86%

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 batatas

Cross-Links

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PubChem 162820118
LOTUS LTS0189330
wikiData Q103813544