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Vinaginsenoside R6

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 29616ed5-06c5-4396-9532-3633b1a2e74b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[[6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)O)C
SMILES (Isomeric) CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)O)C
InChI InChI=1S/C47H80O19/c1-42(2)27(51)10-12-44(5)26-15-21(49)29-20(47(8)14-11-28(66-47)43(3,4)59)9-13-45(29,6)46(26,7)16-23(38(42)44)62-41-37(65-40-35(57)30(52)22(50)18-60-40)34(56)32(54)25(64-41)19-61-39-36(58)33(55)31(53)24(17-48)63-39/h20-41,48-59H,9-19H2,1-8H3
InChI Key MGROSLQKCJXSBT-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C47H80O19
Molecular Weight 949.10 g/mol
Exact Mass 948.52938032 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.21
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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CHEBI:191508
DTXSID401101601
156009-82-4
2-[[6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
beta-D-Glucopyranoside, (3beta,6alpha,12beta,24S)-20,24-epoxy-3,12,25-trihydroxydammaran-6-yl O-alpha-D-glucopyranosyl-(1-->6)-O-[beta-D-xylopyranosyl-(1-->2)]-

2D Structure

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2D Structure of Vinaginsenoside R6

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6445 64.45%
Caco-2 - 0.8795 87.95%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7384 73.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8499 84.99%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.7971 79.71%
P-glycoprotein inhibitior + 0.7582 75.82%
P-glycoprotein substrate + 0.5737 57.37%
CYP3A4 substrate + 0.7538 75.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.9134 91.34%
CYP2C9 inhibition - 0.8836 88.36%
CYP2C19 inhibition - 0.8938 89.38%
CYP2D6 inhibition - 0.9488 94.88%
CYP1A2 inhibition - 0.9271 92.71%
CYP2C8 inhibition + 0.7461 74.61%
CYP inhibitory promiscuity - 0.9430 94.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6251 62.51%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.7136 71.36%
Skin corrosion - 0.9502 95.02%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7792 77.92%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.9311 93.11%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9136 91.36%
Acute Oral Toxicity (c) I 0.7469 74.69%
Estrogen receptor binding + 0.7106 71.06%
Androgen receptor binding + 0.7292 72.92%
Thyroid receptor binding - 0.5796 57.96%
Glucocorticoid receptor binding + 0.6330 63.30%
Aromatase binding + 0.6497 64.97%
PPAR gamma + 0.7378 73.78%
Honey bee toxicity - 0.5954 59.54%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8453 84.53%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.32% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 98.04% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.01% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.78% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.56% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.67% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.41% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.14% 96.77%
CHEMBL1871 P10275 Androgen Receptor 94.10% 96.43%
CHEMBL4302 P08183 P-glycoprotein 1 93.84% 92.98%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 93.80% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 93.25% 95.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.96% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 92.85% 97.79%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.66% 96.21%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.75% 89.05%
CHEMBL259 P32245 Melanocortin receptor 4 90.26% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.49% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.62% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.86% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.46% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.62% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.93% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.63% 94.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.55% 97.86%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 84.46% 95.42%
CHEMBL1977 P11473 Vitamin D receptor 83.91% 99.43%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.27% 96.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.15% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 81.91% 94.75%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.41% 97.36%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.36% 94.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.21% 95.89%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 80.73% 96.67%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.71% 97.28%
CHEMBL5255 O00206 Toll-like receptor 4 80.47% 92.50%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.44% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.36% 86.92%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.35% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.07% 100.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.06% 80.33%

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 vietnamensis

Cross-Links

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PubChem 75054976
LOTUS LTS0166291
wikiData Q105163535