(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2S,5S)-2,5,6-trihydroxy-6-methylhept-3-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: c85b7a0a-23f6-4977-8293-2bc08358b735
• 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)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2S,5S)-2,5,6-trihydroxy-6-methylhept-3-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(C=CC(C(C)(C)O)O)O)C)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(/C=C/[C@@H](C(C)(C)O)O)O)C)O)C)(C)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
• InChI: InChI=1S/C42H72O15/c1-37(2)24-10-15-40(6)25(17-21(45)28-20(9-14-41(28,40)7)42(8,53)16-11-26(46)38(3,4)52)39(24,5)13-12-27(37)56-36-34(32(50)30(48)23(19-44)55-36)57-35-33(51)31(49)29(47)22(18-43)54-35/h11,16,20-36,43-53H,9-10,12-15,17-19H2,1-8H3/b16-11+/t20-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,39-,40+,41+,42-/m0/s1
• InChI Key: BOYRLURVQPANQM-TWWZRGEXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₂O₁₅
• Molecular Weight: 817.00 g/mol
• Exact Mass: 816.48712159 g/mol
• Topological Polar Surface Area (TPSA): 259.00 Ų
• XlogP: 1.30

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	96.33%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.98%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.63%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.61%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.85%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.00%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.76%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	87.50%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.66%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.26%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.91%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.65%	95.93%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.52%	92.88%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.25%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.73%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.48%	82.69%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.27%	92.86%
CHEMBL2581	P07339	Cathepsin D	82.22%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.95%	89.00%
CHEMBL237	P41145	Kappa opioid receptor	81.84%	98.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.48%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.92%	96.21%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.79%	90.24%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.34%	91.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.21%	93.56%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	80.08%	91.83%

Plants that contains it

• Panax notoginseng

Cross-Links

• PubChem: 122182118
• LOTUS: LTS0157719
• wikiData: Q104941031