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Vinaginsenoside R4

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 5667504d-add2-40ec-a3ac-b525f2a4888e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)63-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(44(3,4)40(45)24(53)17-47(28,46)7)65-43-39(36(59)33(56)27(20-51)64-43)66-41-37(60)34(57)31(54)25(18-49)62-41/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,45+,46+,47+,48-/m0/s1
InChI Key UOJAEODBOCLNBU-GYMUUCMZSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C48H82O19
Molecular Weight 963.20 g/mol
Exact Mass 962.54503038 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP 1.10
Atomic LogP (AlogP) -1.06
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 13

Synonyms

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156009-80-2
RefChem:194260
(2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-2-(((3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-dihydroxy-4,4,8,10,14-pentamethyl-17-((2S)-6-methyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Vina-ginsenosideR4
Vina-ginsenoside R4
UPCMLD-DP043:001
UPCMLD-DP043
orb1297177
CHEMBL3357163
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Vinaginsenoside R4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6877 68.77%
Caco-2 - 0.9045 90.45%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7251 72.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8148 81.48%
OATP1B3 inhibitior + 0.8189 81.89%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7015 70.15%
P-glycoprotein inhibitior + 0.7598 75.98%
P-glycoprotein substrate - 0.7015 70.15%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9502 95.02%
CYP2C9 inhibition - 0.8671 86.71%
CYP2C19 inhibition - 0.9036 90.36%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.9057 90.57%
CYP2C8 inhibition + 0.6492 64.92%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6474 64.74%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.5956 59.56%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8315 83.15%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.7536 75.36%
skin sensitisation - 0.8991 89.91%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.6188 61.88%
Acute Oral Toxicity (c) I 0.5677 56.77%
Estrogen receptor binding + 0.7899 78.99%
Androgen receptor binding + 0.7477 74.77%
Thyroid receptor binding - 0.5287 52.87%
Glucocorticoid receptor binding + 0.7044 70.44%
Aromatase binding + 0.6661 66.61%
PPAR gamma + 0.7801 78.01%
Honey bee toxicity - 0.5312 53.12%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9172 91.72%

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 98.02% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.99% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.23% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.40% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.09% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.89% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.53% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.36% 96.61%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.64% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.54% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.20% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.63% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.58% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.30% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.02% 95.58%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.96% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 83.85% 95.38%
CHEMBL220 P22303 Acetylcholinesterase 83.00% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 82.60% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.10% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.98% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.88% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.80% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.44% 97.79%
CHEMBL2581 P07339 Cathepsin D 80.41% 98.95%
CHEMBL1977 P11473 Vitamin D receptor 80.40% 99.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.29% 92.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.20% 96.90%

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.
Panax ginseng
Panax quinquefolius

Cross-Links

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PubChem 15940177
NPASS NPC269627
LOTUS LTS0165035
wikiData Q105276398