(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-6-hydroperoxy-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: b79066ab-2547-494e-8c25-5d56c777a395
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-6-hydroperoxy-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CC=CC(C)(C)OO)OC5C(C(C(C(O5)COC6C(C(C(O6)CO)O)O)O)O)O)C)O)C)O)C)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)OO)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)C)O
• InChI: InChI=1S/C41H70O15/c1-36(2,56-51)12-9-13-41(8,55-35-32(50)30(48)29(47)24(54-35)19-52-34-31(49)28(46)23(18-42)53-34)20-10-15-39(6)27(20)21(43)16-25-38(5)14-11-26(45)37(3,4)33(38)22(44)17-40(25,39)7/h9,12,20-35,42-51H,10-11,13-19H2,1-8H3/b12-9+/t20-,21+,22-,23-,24+,25+,26-,27-,28-,29+,30-,31+,32+,33-,34+,35-,38+,39+,40+,41-/m0/s1
• InChI Key: IGVQEXVUAXUZKS-BODXZRDZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₀O₁₅
• Molecular Weight: 803.00 g/mol
• Exact Mass: 802.47147152 g/mol
• Topological Polar Surface Area (TPSA): 248.00 Ų
• XlogP: 1.10

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.28%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.08%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.73%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	97.48%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.87%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.28%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.77%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.87%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.58%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.19%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.70%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.55%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.83%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	85.76%	95.38%
CHEMBL1871	P10275	Androgen Receptor	85.19%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.19%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	84.58%	94.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.34%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.11%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.16%	89.00%

Plants that contains it

• Alstonia balansae
• Panax ginseng

Cross-Links

• PubChem: 16655211
• LOTUS: LTS0237596
• wikiData: Q105363749