2-[2-[[3,12-Dihydroxy-17-(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]oxyoxane-3,4,5-triol

Details

• Internal ID: a7767f0c-1510-42f8-822b-1c7d52df89c9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[2-[[3,12-dihydroxy-17-(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]oxyoxane-3,4,5-triol
• InChI: InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3
• InChI Key: FNIRVWPHRMMRQI-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₀O₁₃
• Molecular Weight: 771.00 g/mol
• Exact Mass: 770.48164228 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 2.70

Synonyms

• 2-[2-[[3,12-Dihydroxy-17-(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]oxyoxane-3,4,5-triol
• 20(S)-NotoginsenosideR2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	98.76%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.52%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	96.13%	95.93%
CHEMBL1914	P06276	Butyrylcholinesterase	95.91%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.61%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.57%	95.58%
CHEMBL1937	Q92769	Histone deacetylase 2	90.73%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.97%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.85%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.48%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.33%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.29%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.25%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.15%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	88.97%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.16%	86.33%
CHEMBL1977	P11473	Vitamin D receptor	87.18%	99.43%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.25%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.00%	97.36%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.92%	97.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.71%	90.24%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	83.52%	92.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.89%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.59%	96.90%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.19%	92.88%
CHEMBL2581	P07339	Cathepsin D	81.95%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.03%	100.00%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	80.68%	95.52%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.43%	96.77%

Plants that contains it

• Panax japonicus
• Panax notoginseng

Cross-Links

• PubChem: 14189387
• LOTUS: LTS0126151
• wikiData: Q104998323