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(2S)-4-[(E)-2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S)-3,4-dihydroxy-4-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic 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 2d368d80-221e-41d0-ab93-3c19f89a9376
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (2S)-4-[(E)-2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S)-3,4-dihydroxy-4-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H44N2O21/c1-57-26-9-17(10-27(58-2)30(26)46)3-4-29(45)59-15-40(56)16-60-39(34(40)49)63-33-32(48)31(47)28(14-43)62-38(33)61-25-12-19-11-23(37(54)55)42(22(19)13-24(25)44)6-5-18-7-20(35(50)51)41-21(8-18)36(52)53/h3-7,9-10,12-13,21,23,28,31-34,38-39,43-44,46-49,56H,8,11,14-16H2,1-2H3,(H,50,51)(H,52,53)(H,54,55)/b4-3+,6-5+/t21-,23-,28+,31+,32-,33+,34-,38+,39-,40+/m0/s1
InChI Key LBRORAPQFGWAOH-YYBCQTSUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H44N2O21
Molecular Weight 888.80 g/mol
Exact Mass 888.24365642 g/mol
Topological Polar Surface Area (TPSA) 351.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -1.34
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-4-[(E)-2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S)-3,4-dihydroxy-4-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5696 56.96%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.3979 39.79%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8244 82.44%
OATP1B3 inhibitior + 0.9385 93.85%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8185 81.85%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.7336 73.36%
CYP3A4 substrate + 0.7280 72.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.8340 83.40%
CYP2C9 inhibition - 0.7563 75.63%
CYP2C19 inhibition - 0.7733 77.33%
CYP2D6 inhibition - 0.8577 85.77%
CYP1A2 inhibition - 0.7064 70.64%
CYP2C8 inhibition + 0.7975 79.75%
CYP inhibitory promiscuity - 0.7688 76.88%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4846 48.46%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.7744 77.44%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.6323 63.23%
Human Ether-a-go-go-Related Gene inhibition - 0.3712 37.12%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.6057 60.57%
skin sensitisation - 0.8219 82.19%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8825 88.25%
Acute Oral Toxicity (c) III 0.6132 61.32%
Estrogen receptor binding + 0.7755 77.55%
Androgen receptor binding + 0.6778 67.78%
Thyroid receptor binding + 0.5729 57.29%
Glucocorticoid receptor binding + 0.6228 62.28%
Aromatase binding + 0.5585 55.85%
PPAR gamma + 0.7387 73.87%
Honey bee toxicity - 0.6977 69.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8331 83.31%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.79% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.73% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.60% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.88% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.83% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.63% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.66% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.83% 92.94%
CHEMBL2581 P07339 Cathepsin D 91.47% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.06% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.71% 96.90%
CHEMBL1951 P21397 Monoamine oxidase A 88.31% 91.49%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.28% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.32% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.97% 95.89%
CHEMBL5028 O14672 ADAM10 84.87% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 84.67% 95.93%
CHEMBL230 P35354 Cyclooxygenase-2 84.38% 89.63%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.78% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.97% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.95% 97.09%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 82.08% 92.86%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.74% 94.00%

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.
Selenicereus ocamponis

Cross-Links

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PubChem 102153063
LOTUS LTS0231532
wikiData Q105149590