Ginsenoside Rf

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	d916e0cd-1c39-4ea8-b97c-1e59fe8977d9
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,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-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-6-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(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)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(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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C
InChI	InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)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)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(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	UZIOUZHBUYLDHW-XUBRWZAZSA-N
Popularity	49 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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52286-58-5

Panaxoside RF

ginsenoside-rf

JOS8BON5YW

UNII-JOS8BON5YW

CHEBI:67986

DTXSID90904205

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

GINSENOSIDE- RF

(beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-beta-D-glucopyranosyl-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	-	0.8740	87.40%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7251	72.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8348	83.48%
OATP1B3 inhibitior	+	0.8189	81.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5847	58.47%
P-glycoprotein inhibitior	+	0.8140	81.40%
P-glycoprotein substrate	-	0.7230	72.30%
CYP3A4 substrate	+	0.7292	72.92%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8406	84.06%
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	+	0.6384	63.84%
CYP inhibitory promiscuity	-	0.9413	94.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6474	64.74%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9099	90.99%
Skin irritation	-	0.5956	59.56%
Skin corrosion	-	0.9488	94.88%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7735	77.35%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.7182	71.82%
skin sensitisation	-	0.8991	89.91%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7142	71.42%
Acute Oral Toxicity (c)	I	0.5677	56.77%
Estrogen receptor binding	+	0.6916	69.16%
Androgen receptor binding	+	0.7420	74.20%
Thyroid receptor binding	-	0.5731	57.31%
Glucocorticoid receptor binding	+	0.6452	64.52%
Aromatase binding	+	0.6801	68.01%
PPAR gamma	+	0.7343	73.43%
Honey bee toxicity	-	0.5372	53.72%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
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	98.46%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.17%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.41%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.02%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	93.38%	95.93%
CHEMBL1914	P06276	Butyrylcholinesterase	92.90%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.51%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	91.05%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.56%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.43%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.41%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.38%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.26%	95.50%
CHEMBL1977	P11473	Vitamin D receptor	87.56%	99.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.18%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	86.72%	94.75%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.77%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.21%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.03%	97.36%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.13%	97.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.12%	97.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.02%	96.90%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.22%	100.00%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	80.74%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.69%	100.00%

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.

Aralia elata

Gynostemma pentaphyllum