Ginsenoside Rd2

Details

• Internal ID: 004c3196-bce6-41d8-a721-3847031957b7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• 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-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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-3-yl]oxy]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)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)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)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O)C
• InChI: InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1
• InChI Key: ZTQSADJAYQOCDD-FDDSVCGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₀O₁₇
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.53955108 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 17
• H-Bond Donor: 11
• Rotatable Bonds: 12

Synonyms

• 83480-64-2
• ginsenoside C-O
• (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-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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-3-yl]oxy]oxane-3,4,5-triol
• Ginsenoside Rd2 (Quinquenoside L10)
• DTXSID401317046
• HY-N2516
• AKOS040760145
• AC-34691
• MS-31712
• CS-0022787
• D84949

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6877	68.77%
Caco-2	-	0.9041	90.41%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7251	72.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8008	80.08%
OATP1B3 inhibitior	+	0.8189	81.89%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6483	64.83%
P-glycoprotein inhibitior	+	0.7696	76.96%
P-glycoprotein substrate	-	0.7056	70.56%
CYP3A4 substrate	+	0.7282	72.82%
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	+	0.6946	69.46%
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	-	0.9064	90.64%
Skin irritation	-	0.5956	59.56%
Skin corrosion	-	0.9488	94.88%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7907	79.07%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6635	66.35%
skin sensitisation	-	0.8991	89.91%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7624	76.24%
Acute Oral Toxicity (c)	I	0.5677	56.77%
Estrogen receptor binding	+	0.7787	77.87%
Androgen receptor binding	+	0.7327	73.27%
Thyroid receptor binding	-	0.5423	54.23%
Glucocorticoid receptor binding	+	0.6864	68.64%
Aromatase binding	+	0.6423	64.23%
PPAR gamma	+	0.7739	77.39%
Honey bee toxicity	-	0.5699	56.99%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9172	91.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.53%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.02%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.28%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.97%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.46%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.04%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.96%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.25%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.52%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.34%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.19%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.62%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.01%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.91%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.53%	97.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.44%	97.36%
CHEMBL2996	Q05655	Protein kinase C delta	83.77%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.41%	94.45%
CHEMBL5028	O14672	ADAM10	83.24%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.99%	92.62%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.96%	95.83%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.66%	96.90%
CHEMBL1937	Q92769	Histone deacetylase 2	82.14%	94.75%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.11%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.21%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.90%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.78%	92.88%

Plants that contains it

• Achillea clypeolata
• Aralia elata
• Athanasia crithmifolia
• Berberis julianae
• Bridelia ferruginea
• Bystropogon origanifolius
• Cardamine heptaphylla
• Centella asiatica
• Cerbera odollam
• Cneorum pulverulentum
• Codonocarpus attenuatus
• Crateva magna
• Diospyros verrucosa
• Euonymus nanoides
• Jacobaea subalpina
• Nepeta multifida
• Panax ginseng
• Pleogyne australis
• Polygala amara
• Pyrola decorata
• Quercus serrata
• Rubus allegheniensis
• Salvia abrotanoides
• Stephania sutchuenensis
• Swertia japonica
• Tetraneuris acaulis
• Unonopsis glaucopetala
• Zieria smithii

Cross-Links

• PubChem: 21672569
• NPASS: NPC184937
• LOTUS: LTS0181598
• wikiData: Q105383101