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[5-[3,4-Dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-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 1d7cde60-3b20-47c0-bf46-7d4ec8a2f485
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl] dodecanoate
SMILES (Canonical) CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)CO)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)O
SMILES (Isomeric) CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)CO)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)O
InChI InChI=1S/C57H100O21/c1-8-11-13-14-15-16-19-22-27-31-40(60)74-52-45(65)48(76-54-44(64)43(63)47(34(5)68-54)75-53(67)33(4)10-3)35(6)70-56(52)77-49-36(7)69-55-46(66)50(49)73-39(59)30-26-23-20-17-18-21-25-29-37(28-24-12-9-2)71-57-51(78-55)42(62)41(61)38(32-58)72-57/h33-38,41-52,54-58,61-66H,8-32H2,1-7H3
InChI Key PNKDMMJOLNPXAC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H100O21
Molecular Weight 1121.40 g/mol
Exact Mass 1120.67571019 g/mol
Topological Polar Surface Area (TPSA) 294.00 Ų
XlogP 8.80
Atomic LogP (AlogP) 5.45
H-Bond Acceptor 21
H-Bond Donor 7
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[3,4-Dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-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 - 0.8662 86.62%
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 + 0.8091 80.91%
OATP1B3 inhibitior + 0.8390 83.90%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9596 95.96%
P-glycoprotein inhibitior + 0.7401 74.01%
P-glycoprotein substrate + 0.6798 67.98%
CYP3A4 substrate + 0.7040 70.40%
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 + 0.6855 68.55%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7568 75.68%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9011 90.11%
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 + 0.7558 75.58%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5592 55.92%
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 - 0.8723 87.23%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.8343 83.43%
Androgen receptor binding + 0.5951 59.51%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6847 68.47%
Aromatase binding + 0.6094 60.94%
PPAR gamma + 0.7406 74.06%
Honey bee toxicity - 0.7512 75.12%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5713 57.13%
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 99.32% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.16% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 96.67% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 96.45% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.99% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.76% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.90% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.89% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.98% 96.47%
CHEMBL4072 P07858 Cathepsin B 91.15% 93.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.81% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.56% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.77% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 88.13% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.42% 96.21%
CHEMBL299 P17252 Protein kinase C alpha 87.19% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 87.15% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.02% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.88% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.57% 97.29%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.23% 82.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.13% 98.75%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 85.75% 90.24%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.53% 96.38%
CHEMBL237 P41145 Kappa opioid receptor 85.52% 98.10%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.47% 96.77%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.38% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.84% 97.36%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.81% 97.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.66% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.39% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.27% 94.33%
CHEMBL1968 P07099 Epoxide hydrolase 1 84.14% 98.57%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.79% 95.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.54% 90.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.54% 92.86%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.20% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.08% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.27% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.29% 95.56%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.83% 96.37%
CHEMBL2514 O95665 Neurotensin receptor 2 80.04% 100.00%

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 murucoides

Cross-Links

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PubChem 74818120
LOTUS LTS0109589
wikiData Q105212006