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2-[2-[[5-[1-[5-[6-[5-(2-Hexadecanoyloxy-3-hydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dienyl]-5-methyloxolan-2-yl]-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-2-methyl-4-oxooxolan-2-yl]-hydroxymethyl]-1,10-dioxaspiro[4.5]decan-9-yl]propanoic acid

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 11d3910e-cbc9-4626-af97-26681a0b42a4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name 2-[2-[[5-[1-[5-[6-[5-(2-hexadecanoyloxy-3-hydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dienyl]-5-methyloxolan-2-yl]-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-2-methyl-4-oxooxolan-2-yl]-hydroxymethyl]-1,10-dioxaspiro[4.5]decan-9-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H102O16/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-53(66)77-63(55(67)43(4)29-35-71-63)52-37-45(64)48(72-52)26-25-41(2)36-42(3)38-58(6)31-28-51(76-58)62-34-33-59(7,79-62)40-50(75-62)54-46(65)39-60(8,78-54)56(68)49-27-32-61(74-49)30-22-23-47(73-61)44(5)57(69)70/h25-26,36,42-45,47-52,54-56,64,67-68H,9-24,27-35,37-40H2,1-8H3,(H,69,70)
InChI Key USDKJPDGILCTIB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H102O16
Molecular Weight 1115.50 g/mol
Exact Mass 1114.71678716 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 11.30
Atomic LogP (AlogP) 10.81
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[5-[1-[5-[6-[5-(2-Hexadecanoyloxy-3-hydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dienyl]-5-methyloxolan-2-yl]-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-2-methyl-4-oxooxolan-2-yl]-hydroxymethyl]-1,10-dioxaspiro[4.5]decan-9-yl]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9710 97.10%
Caco-2 - 0.8595 85.95%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8331 83.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7979 79.79%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8614 86.14%
BSEP inhibitior + 0.9850 98.50%
P-glycoprotein inhibitior + 0.7490 74.90%
P-glycoprotein substrate + 0.8042 80.42%
CYP3A4 substrate + 0.7578 75.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8841 88.41%
CYP3A4 inhibition - 0.6670 66.70%
CYP2C9 inhibition - 0.7912 79.12%
CYP2C19 inhibition - 0.8831 88.31%
CYP2D6 inhibition - 0.9441 94.41%
CYP1A2 inhibition - 0.9048 90.48%
CYP2C8 inhibition + 0.8401 84.01%
CYP inhibitory promiscuity - 0.8666 86.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5508 55.08%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9000 90.00%
Skin irritation + 0.5427 54.27%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.6219 62.19%
Human Ether-a-go-go-Related Gene inhibition + 0.7611 76.11%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5601 56.01%
skin sensitisation - 0.9185 91.85%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.4941 49.41%
Acute Oral Toxicity (c) I 0.6501 65.01%
Estrogen receptor binding + 0.7948 79.48%
Androgen receptor binding + 0.7719 77.19%
Thyroid receptor binding + 0.6109 61.09%
Glucocorticoid receptor binding + 0.7922 79.22%
Aromatase binding + 0.6307 63.07%
PPAR gamma + 0.8069 80.69%
Honey bee toxicity - 0.6706 67.06%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9899 98.99%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.74% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.38% 85.14%
CHEMBL299 P17252 Protein kinase C alpha 97.82% 98.03%
CHEMBL2581 P07339 Cathepsin D 97.45% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.34% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.85% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.91% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.34% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.58% 92.88%
CHEMBL230 P35354 Cyclooxygenase-2 93.30% 89.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.94% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.71% 86.33%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 92.52% 85.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.01% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.28% 97.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.67% 99.23%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 90.62% 82.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.43% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.29% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.13% 91.07%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.02% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.65% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.60% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.05% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.46% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.38% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 87.34% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 87.01% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 86.76% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.47% 92.86%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.20% 96.77%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.54% 95.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.96% 96.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.70% 92.08%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.38% 94.08%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.54% 96.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.52% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.78% 83.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.64% 93.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.59% 95.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.47% 97.79%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.17% 91.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.05% 96.61%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163101766
LOTUS LTS0237046
wikiData Q105278155