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2'-O-Acetylpoliumoside

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 85cf1a9f-4b30-4f5e-a416-6d97c98dd3d1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H48O20/c1-15-26(44)28(46)30(48)35(52-15)51-14-24-32(56-25(43)9-6-18-4-7-20(39)22(41)12-18)33(57-36-31(49)29(47)27(45)16(2)53-36)34(54-17(3)38)37(55-24)50-11-10-19-5-8-21(40)23(42)13-19/h4-9,12-13,15-16,24,26-37,39-42,44-49H,10-11,14H2,1-3H3/b9-6+/t15-,16-,24+,26-,27-,28+,29+,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1
InChI Key RIHCCESRYIALPG-LQTIFAKJSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48O20
Molecular Weight 812.80 g/mol
Exact Mass 812.27389392 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.59
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
((2R,3R,4S,5R,6R)-5-acetyloxy-6-(2-(3,4-dihydroxyphenyl)ethoxy)-4-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
RefChem:908445
C37H48O20
orb1684728
HY-N3020
AKOS040760304
FB73868
FS-7151
CS-0022986
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2'-O-Acetylpoliumoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8253 82.53%
Caco-2 - 0.8907 89.07%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7947 79.47%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.8778 87.78%
OATP1B3 inhibitior + 0.8891 88.91%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8906 89.06%
P-glycoprotein inhibitior + 0.6448 64.48%
P-glycoprotein substrate - 0.5535 55.35%
CYP3A4 substrate + 0.6717 67.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8734 87.34%
CYP3A4 inhibition - 0.8458 84.58%
CYP2C9 inhibition - 0.6679 66.79%
CYP2C19 inhibition - 0.8500 85.00%
CYP2D6 inhibition - 0.9092 90.92%
CYP1A2 inhibition - 0.8302 83.02%
CYP2C8 inhibition + 0.7292 72.92%
CYP inhibitory promiscuity - 0.7605 76.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6545 65.45%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.8678 86.78%
Skin corrosion - 0.9537 95.37%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6818 68.18%
Micronuclear - 0.6467 64.67%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8537 85.37%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.9107 91.07%
Acute Oral Toxicity (c) III 0.7999 79.99%
Estrogen receptor binding + 0.7823 78.23%
Androgen receptor binding - 0.6953 69.53%
Thyroid receptor binding + 0.5334 53.34%
Glucocorticoid receptor binding + 0.6149 61.49%
Aromatase binding - 0.4919 49.19%
PPAR gamma + 0.7200 72.00%
Honey bee toxicity - 0.6791 67.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9261 92.61%

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 99.71% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.21% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.80% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.75% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.47% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 95.45% 94.73%
CHEMBL2581 P07339 Cathepsin D 94.13% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.69% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.41% 99.17%
CHEMBL3194 P02766 Transthyretin 90.36% 90.71%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.84% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.01% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.18% 86.92%
CHEMBL4208 P20618 Proteasome component C5 86.11% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.59% 96.95%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.03% 80.78%
CHEMBL226 P30542 Adenosine A1 receptor 84.58% 95.93%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.81% 96.37%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.01% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.37% 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.
Brandisia hancei
Orobanche ramosa

Cross-Links

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PubChem 11765904
NPASS NPC139751
LOTUS LTS0012006
wikiData Q104251423