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Ginsenoside Rs3

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 777449a5-d2ae-445d-a163-deaca075a76e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)C)O)C
SMILES (Isomeric) CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C)C)O)C)O)C
InChI InChI=1S/C44H74O14/c1-22(2)11-10-15-44(9,53)24-12-17-43(8)31(24)25(47)19-29-41(6)16-14-30(40(4,5)28(41)13-18-42(29,43)7)57-39-37(35(51)32(48)26(20-45)55-39)58-38-36(52)34(50)33(49)27(56-38)21-54-23(3)46/h11,24-39,45,47-53H,10,12-21H2,1-9H3/t24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,41-,42+,43+,44-/m0/s1
InChI Key TUMCLUKPDAUYFA-BYZJAHJESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H74O14
Molecular Weight 827.00 g/mol
Exact Mass 826.50785703 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.72
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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194861-70-6
CHEMBL3594355

2D Structure

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2D Structure of Ginsenoside Rs3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7719 77.19%
Caco-2 - 0.8891 88.91%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8134 81.34%
OATP2B1 inhibitior - 0.8769 87.69%
OATP1B1 inhibitior + 0.7718 77.18%
OATP1B3 inhibitior - 0.2428 24.28%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.8261 82.61%
P-glycoprotein inhibitior + 0.7855 78.55%
P-glycoprotein substrate - 0.8310 83.10%
CYP3A4 substrate + 0.7371 73.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8887 88.87%
CYP3A4 inhibition - 0.9469 94.69%
CYP2C9 inhibition - 0.8637 86.37%
CYP2C19 inhibition - 0.9118 91.18%
CYP2D6 inhibition - 0.9391 93.91%
CYP1A2 inhibition - 0.9069 90.69%
CYP2C8 inhibition + 0.6729 67.29%
CYP inhibitory promiscuity - 0.9514 95.14%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6516 65.16%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9098 90.98%
Skin irritation - 0.5512 55.12%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8010 80.10%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5765 57.65%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.6840 68.40%
Acute Oral Toxicity (c) I 0.4409 44.09%
Estrogen receptor binding + 0.7892 78.92%
Androgen receptor binding + 0.7303 73.03%
Thyroid receptor binding - 0.6046 60.46%
Glucocorticoid receptor binding + 0.7365 73.65%
Aromatase binding + 0.6655 66.55%
PPAR gamma + 0.7766 77.66%
Honey bee toxicity - 0.5591 55.91%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9413 94.13%

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 98.90% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.54% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.19% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.54% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.47% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.13% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.84% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.58% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.25% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 88.21% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.58% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.50% 95.58%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.10% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.56% 95.50%
CHEMBL5028 O14672 ADAM10 85.19% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.17% 97.36%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.39% 94.33%
CHEMBL2996 Q05655 Protein kinase C delta 83.88% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.40% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.19% 100.00%
CHEMBL2581 P07339 Cathepsin D 83.02% 98.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.93% 96.90%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.52% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.12% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.03% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.98% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 81.57% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.24% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 80.19% 94.75%

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 notoginseng

Cross-Links

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PubChem 100937823
NPASS NPC38217
LOTUS LTS0207672
wikiData Q105264854