(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]-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol

Details

• Internal ID: d0bed422-5f9b-43cc-9e6f-445dfa95679a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (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]-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]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)COC6C(C(C(O6)CO)O)O)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[C@H]6[C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)C)O)C)O)C
• 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(44)37(3,4)34(38)23(17-40(26,39)7)52-36-33(49)31(47)30(46)25(54-36)19-51-35-32(48)29(45)24(18-42)53-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35+,36+,38+,39+,40+,41-/m0/s1
• InChI Key: CWIVWZBZQHVOQZ-OWYRRLBDSA-N
• Popularity: 0 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

There are no found synonyms.

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	98.66%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.77%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.87%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.92%	95.93%
CHEMBL1914	P06276	Butyrylcholinesterase	93.32%	95.00%
CHEMBL2996	Q05655	Protein kinase C delta	92.85%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.35%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.01%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.57%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.15%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.14%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.41%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	87.33%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.30%	96.61%
CHEMBL1977	P11473	Vitamin D receptor	87.09%	99.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.97%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	85.68%	94.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.62%	96.90%
CHEMBL1871	P10275	Androgen Receptor	82.83%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.52%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.18%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.12%	97.33%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.03%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	81.02%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.37%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.17%	100.00%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 163062933
• LOTUS: LTS0053439
• wikiData: Q104971300