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[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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 a14119b2-2079-4db5-bbfd-87c51777a009
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H54O22/c1-18-34(62-40-32(51)31(50)30(49)27(16-42)59-40)37(57-19(2)44)38(58-20(3)45)41(56-18)63-36-33(52)39(55-13-12-22-7-10-25(53-4)24(47)14-22)60-28(17-43)35(36)61-29(48)11-8-21-6-9-23(46)26(15-21)54-5/h6-11,14-15,18,27-28,30-43,46-47,49-52H,12-13,16-17H2,1-5H3/b11-8-/t18-,27+,28+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-/m0/s1
InChI Key LLFDQCBULHRKSQ-JTHIMCBESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H54O22
Molecular Weight 898.90 g/mol
Exact Mass 898.31067335 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.44
H-Bond Acceptor 22
H-Bond Donor 8
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8255 82.55%
Caco-2 - 0.8756 87.56%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6601 66.01%
OATP2B1 inhibitior - 0.7227 72.27%
OATP1B1 inhibitior + 0.8444 84.44%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7628 76.28%
P-glycoprotein inhibitior + 0.7234 72.34%
P-glycoprotein substrate + 0.5735 57.35%
CYP3A4 substrate + 0.6969 69.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8661 86.61%
CYP3A4 inhibition - 0.8712 87.12%
CYP2C9 inhibition - 0.7791 77.91%
CYP2C19 inhibition - 0.8892 88.92%
CYP2D6 inhibition - 0.9265 92.65%
CYP1A2 inhibition - 0.8912 89.12%
CYP2C8 inhibition + 0.8187 81.87%
CYP inhibitory promiscuity - 0.8751 87.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6861 68.61%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9074 90.74%
Skin irritation - 0.8577 85.77%
Skin corrosion - 0.9544 95.44%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7093 70.93%
Micronuclear - 0.6667 66.67%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8836 88.36%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9351 93.51%
Acute Oral Toxicity (c) III 0.7463 74.63%
Estrogen receptor binding + 0.8053 80.53%
Androgen receptor binding - 0.5203 52.03%
Thyroid receptor binding + 0.6149 61.49%
Glucocorticoid receptor binding + 0.7268 72.68%
Aromatase binding + 0.5359 53.59%
PPAR gamma + 0.7717 77.17%
Honey bee toxicity - 0.6448 64.48%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7874 78.74%

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 99.43% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.40% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.97% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.32% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.66% 89.00%
CHEMBL3194 P02766 Transthyretin 93.99% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.31% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 89.96% 94.73%
CHEMBL2581 P07339 Cathepsin D 89.95% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.91% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.53% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.38% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.74% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.21% 85.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.49% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.58% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.21% 95.89%

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.
Premna odorata

Cross-Links

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PubChem 101936602
LOTUS LTS0268625
wikiData Q105153476