Ginsenoside Rg1

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	061c3f28-3829-4562-9767-00741f68a54a
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)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(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
InChI	InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1
InChI Key	YURJSTAIMNSZAE-HHNZYBFYSA-N
Popularity	1,924 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₂H₇₂O₁₄
Molecular Weight	801.00 g/mol
Exact Mass	800.49220697 g/mol
Topological Polar Surface Area (TPSA)	239.00 Å²
XlogP	2.70
Atomic LogP (AlogP)	1.12
H-Bond Acceptor	14
H-Bond Donor	10
Rotatable Bonds	10

Synonyms

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22427-39-0

Sanchinoside C1

Panaxoside A

Ginsenoside A2

Panaxoside Rg1

Sanchinoside Rg1

Ginsenoside g1

(20S)-ginsenoside Rg1

UNII-PJ788634QY

(3beta,6alpha,12beta)-3,12-Dihydroxydammar-24-ene-6,20-diyl bis-beta-D-Glucopyranoside

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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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	-	0.8777	87.77%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7251	72.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8365	83.65%
OATP1B3 inhibitior	+	0.8189	81.89%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6952	69.52%
P-glycoprotein inhibitior	+	0.7727	77.27%
P-glycoprotein substrate	-	0.7017	70.17%
CYP3A4 substrate	+	0.7173	71.73%
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	+	0.6184	61.84%
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	-	0.9106	91.06%
Skin irritation	-	0.5956	59.56%
Skin corrosion	-	0.9488	94.88%
Ames mutagenesis	-	0.7524	75.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.8515	85.15%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.8625	86.25%
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	-	0.6058	60.58%
Acute Oral Toxicity (c)	I	0.5677	56.77%
Estrogen receptor binding	+	0.6864	68.64%
Androgen receptor binding	+	0.7341	73.41%
Thyroid receptor binding	-	0.5581	55.81%
Glucocorticoid receptor binding	+	0.6286	62.86%
Aromatase binding	+	0.6728	67.28%
PPAR gamma	+	0.7297	72.97%
Honey bee toxicity	-	0.5663	56.63%
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	98.22%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.27%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.64%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.26%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.04%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.42%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.39%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.85%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.70%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.14%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.72%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.43%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	85.39%	95.38%
CHEMBL1977	P11473	Vitamin D receptor	83.31%	99.43%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.14%	97.36%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.41%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.04%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.59%	97.79%
CHEMBL2581	P07339	Cathepsin D	81.38%	98.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.24%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.93%	96.90%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	80.57%	92.86%

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.

Alstonia muelleriana

Coreopsis nodosa

Dacrydium cupressinum