Ginsenoside Rk2

Details

• Internal ID: 38c7f23e-6394-4ebf-9f5c-dc236856ce54
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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-3-yl]oxy]oxane-3,4,5-triol
• InChI: InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10,22-32,37-41H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1
• InChI Key: WMGBQZAELMGYNO-YMWSGFAJSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₇
• Molecular Weight: 604.90 g/mol
• Exact Mass: 604.43390425 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 5.13
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

• 364779-14-6
• (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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-3-yl]oxy]oxane-3,4,5-triol
• (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(((3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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-3-yl)oxy)oxane-3,4,5-triol
• RefChem:143230
• MFCD11656143
• C36H60O7
• GinsenosideRk2
• (3?,12?)-12-Hydroxydammara-20,24-dien-3-yl ?-D-glucopyranoside; 3?,12?-Dihydroxydammar-20(21),24-diene-3-O-?-D-glucopyranoside; PAN 20;
• CHEMBL3594354
• SCHEMBL29437471
• HY-N2504
• AKOS030528624
• FS-8006
• OG31929
• AC-34665
• DA-73733
• CS-0022775
• (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(5-methyl-1-methylene-hex-4-enyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-3,4,5-triol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7993	79.93%
Caco-2	-	0.8383	83.83%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6807	68.07%
OATP2B1 inhibitior	-	0.5790	57.90%
OATP1B1 inhibitior	+	0.8070	80.70%
OATP1B3 inhibitior	+	0.8517	85.17%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7042	70.42%
BSEP inhibitior	-	0.4675	46.75%
P-glycoprotein inhibitior	+	0.8096	80.96%
P-glycoprotein substrate	-	0.8504	85.04%
CYP3A4 substrate	+	0.7146	71.46%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.8365	83.65%
CYP2C9 inhibition	-	0.7654	76.54%
CYP2C19 inhibition	-	0.8412	84.12%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.8151	81.51%
CYP2C8 inhibition	+	0.5954	59.54%
CYP inhibitory promiscuity	-	0.8952	89.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7308	73.08%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9183	91.83%
Skin irritation	-	0.5323	53.23%
Skin corrosion	-	0.9428	94.28%
Ames mutagenesis	-	0.7624	76.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.8308	83.08%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8516	85.16%
skin sensitisation	-	0.8861	88.61%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	I	0.4547	45.47%
Estrogen receptor binding	+	0.6494	64.94%
Androgen receptor binding	+	0.7463	74.63%
Thyroid receptor binding	-	0.5541	55.41%
Glucocorticoid receptor binding	+	0.5713	57.13%
Aromatase binding	+	0.6877	68.77%
PPAR gamma	+	0.6210	62.10%
Honey bee toxicity	-	0.5698	56.98%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9714	97.14%

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	97.79%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.53%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.37%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.75%	92.94%
CHEMBL237	P41145	Kappa opioid receptor	88.48%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.17%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.93%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.64%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.44%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.50%	91.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.10%	82.69%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.08%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.99%	85.30%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.90%	96.61%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.26%	95.83%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.74%	82.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.67%	96.21%
CHEMBL2996	Q05655	Protein kinase C delta	82.49%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.39%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.17%	92.62%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.02%	92.86%
CHEMBL3589	P55263	Adenosine kinase	80.97%	98.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.58%	100.00%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	80.51%	97.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.26%	97.25%

Plants that contains it

• Panax ginseng
• Panax notoginseng

Cross-Links

• PubChem: 90472238
• NPASS: NPC234287
• LOTUS: LTS0249634
• wikiData: Q105308526