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Ginsenoside Ra1

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 dda5ff1a-54f1-47fd-b7ad-3f58cdd5911e
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,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
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)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)OC9C(C(C(CO9)O)O)O)O)O)O)O)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)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)O)C
InChI InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)39(66)30(81-52)22-76-49-45(72)40(67)31(23-77-49)80-50-44(71)36(63)27(62)21-75-50)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)82-53-48(43(70)38(65)29(20-60)79-53)83-51-46(73)41(68)37(64)28(19-59)78-51/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31-,32-,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,55-,56+,57+,58-/m0/s1
InChI Key KVMXBSSOCCPAOR-WWJNHZDPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H98O26
Molecular Weight 1211.40 g/mol
Exact Mass 1210.63463323 g/mol
Topological Polar Surface Area (TPSA) 416.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -3.10
H-Bond Acceptor 26
H-Bond Donor 16
Rotatable Bonds 17

Synonyms

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83459-41-0
DTXSID901316881
HY-N2506
AC-34670
MS-32054
CS-0022777

2D Structure

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2D Structure of Ginsenoside Ra1

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 - 0.9044 90.44%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7251 72.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7995 79.95%
OATP1B3 inhibitior + 0.8189 81.89%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8710 87.10%
P-glycoprotein inhibitior + 0.7479 74.79%
P-glycoprotein substrate - 0.5560 55.60%
CYP3A4 substrate + 0.7438 74.38%
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 + 0.7552 75.52%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6474 64.74%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.5956 59.56%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8534 85.34%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.6535 65.35%
skin sensitisation - 0.8991 89.91%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8028 80.28%
Acute Oral Toxicity (c) I 0.5677 56.77%
Estrogen receptor binding + 0.7967 79.67%
Androgen receptor binding + 0.7518 75.18%
Thyroid receptor binding + 0.5912 59.12%
Glucocorticoid receptor binding + 0.7706 77.06%
Aromatase binding + 0.6754 67.54%
PPAR gamma + 0.8054 80.54%
Honey bee toxicity - 0.5362 53.62%
Biodegradation - 0.7500 75.00%
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 98.80% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.60% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 93.72% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.29% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.47% 95.58%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.13% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.48% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.10% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.68% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.52% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.51% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 88.81% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.75% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 87.32% 97.79%
CHEMBL2581 P07339 Cathepsin D 86.40% 98.95%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.30% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.80% 95.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.64% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.52% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.36% 96.09%
CHEMBL259 P32245 Melanocortin receptor 4 84.35% 95.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.23% 92.88%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.01% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.61% 91.24%
CHEMBL5028 O14672 ADAM10 83.57% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.14% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.38% 92.62%
CHEMBL1871 P10275 Androgen Receptor 81.44% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.19% 96.61%
CHEMBL1977 P11473 Vitamin D receptor 81.06% 99.43%

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
Panax quinquefolius

Cross-Links

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PubChem 100941542
NPASS NPC87743