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Vina-ginsenoside R8

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 6b4575ee-89c8-4803-9d59-1634aaeca8f0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[4,5-dihydroxy-2-[[12-hydroxy-17-[6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-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-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
InChI InChI=1S/C48H82O19/c1-43(2,61)13-9-14-48(8,67-41-38(60)35(57)32(54)25(20-50)63-41)22-10-16-47(7)30(22)23(52)18-28-45(5)15-12-29(44(3,4)27(45)11-17-46(28,47)6)65-42-39(36(58)33(55)26(21-51)64-42)66-40-37(59)34(56)31(53)24(19-49)62-40/h9,13,22-42,49-61H,10-12,14-21H2,1-8H3
InChI Key IAEZLXLDZBZQPU-UHFFFAOYSA-N
Popularity 0 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 0.80
Atomic LogP (AlogP) -1.06
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 13

Synonyms

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156042-22-7
Vinaginsenoside R8
2-[4,5-Dihydroxy-2-[[12-hydroxy-17-[6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-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-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
DTXSID101107305
B0005-479857
beta-D-Glucopyranoside, (3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12,25-dihydroxydammar-23-en-3-yl 2-O-beta-D-glucopyranosyl-

2D Structure

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2D Structure of Vina-ginsenoside R8

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5819 58.19%
Caco-2 - 0.8937 89.37%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6855 68.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8001 80.01%
OATP1B3 inhibitior + 0.8571 85.71%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7137 71.37%
P-glycoprotein inhibitior + 0.7547 75.47%
P-glycoprotein substrate - 0.7469 74.69%
CYP3A4 substrate + 0.7319 73.19%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8411 84.11%
CYP3A4 inhibition - 0.9499 94.99%
CYP2C9 inhibition - 0.9049 90.49%
CYP2C19 inhibition - 0.9009 90.09%
CYP2D6 inhibition - 0.9549 95.49%
CYP1A2 inhibition - 0.9233 92.33%
CYP2C8 inhibition + 0.6650 66.50%
CYP inhibitory promiscuity - 0.9602 96.02%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6640 66.40%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.6582 65.82%
Skin corrosion - 0.9524 95.24%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8385 83.85%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.5167 51.67%
skin sensitisation - 0.9219 92.19%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7472 74.72%
Acute Oral Toxicity (c) I 0.6662 66.62%
Estrogen receptor binding + 0.7715 77.15%
Androgen receptor binding + 0.7450 74.50%
Thyroid receptor binding - 0.5143 51.43%
Glucocorticoid receptor binding + 0.7289 72.89%
Aromatase binding + 0.6373 63.73%
PPAR gamma + 0.7758 77.58%
Honey bee toxicity - 0.5695 56.95%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8873 88.73%

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 97.36% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.57% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.28% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.10% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.16% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.71% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.62% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 88.50% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.45% 96.61%
CHEMBL1977 P11473 Vitamin D receptor 86.94% 99.43%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.92% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.90% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.94% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 84.51% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.69% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.51% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.91% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.46% 97.14%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.40% 95.58%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.36% 96.21%

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 85131757
LOTUS LTS0266069
wikiData Q105036064