Ginsenoside Rg6

Details

• Internal ID: a7c98e16-5349-496d-a525-05b07040a0b6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(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-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(=C)CCC=C(C)C)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5C(=C)CCC=C(C)C)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11,22-38,43-50H,3,10,12-19H2,1-2,4-9H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38+,40+,41+,42+/m0/s1
• InChI Key: ZVTVWDXRNMHGNY-JOGTXEPTSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₂
• Molecular Weight: 767.00 g/mol
• Exact Mass: 766.48672766 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 9

Synonyms

• 147419-93-0
• (2S,3R,4R,5R,6S)-2-[(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-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• CHEMBL4208939
• SCHEMBL23960301
• CHEBI:176312
• DTXSID001316941
• HY-N0907
• MFCD25371996
• AKOS037514880
• CS-3849
• MS-31385

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7553	75.53%
Caco-2	-	0.8723	87.23%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6910	69.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8395	83.95%
OATP1B3 inhibitior	+	0.8224	82.24%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.5833	58.33%
P-glycoprotein inhibitior	+	0.7602	76.02%
P-glycoprotein substrate	-	0.5696	56.96%
CYP3A4 substrate	+	0.7315	73.15%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.8813	88.13%
CYP2C9 inhibition	-	0.8103	81.03%
CYP2C19 inhibition	-	0.8846	88.46%
CYP2D6 inhibition	-	0.9374	93.74%
CYP1A2 inhibition	-	0.8739	87.39%
CYP2C8 inhibition	+	0.6604	66.04%
CYP inhibitory promiscuity	-	0.9200	92.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6804	68.04%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9115	91.15%
Skin irritation	-	0.5143	51.43%
Skin corrosion	-	0.9425	94.25%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8451	84.51%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8913	89.13%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7111	71.11%
Acute Oral Toxicity (c)	I	0.5017	50.17%
Estrogen receptor binding	+	0.6943	69.43%
Androgen receptor binding	+	0.7421	74.21%
Thyroid receptor binding	-	0.5635	56.35%
Glucocorticoid receptor binding	+	0.6163	61.63%
Aromatase binding	+	0.6978	69.78%
PPAR gamma	+	0.7165	71.65%
Honey bee toxicity	-	0.5602	56.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9660	96.60%

Targets

Proven Targets:

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	99.05%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.84%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.93%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.99%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.45%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.31%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.93%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.30%	97.36%
CHEMBL1914	P06276	Butyrylcholinesterase	88.83%	95.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.57%	93.10%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.34%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.14%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.13%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	87.84%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.70%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.00%	95.89%
CHEMBL3589	P55263	Adenosine kinase	85.54%	98.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.11%	95.89%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	84.28%	92.86%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.02%	95.83%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.58%	97.86%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.27%	97.53%
CHEMBL259	P32245	Melanocortin receptor 4	82.48%	95.38%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.20%	96.38%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.96%	91.24%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.65%	96.21%

Plants that contains it

• Panax ginseng
• Panax notoginseng

Cross-Links

• PubChem: 91895489
• NPASS: NPC170078
• LOTUS: LTS0234352
• wikiData: Q105384642