(2S,3R,4S,5R,6R)-2-[(E,2R)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: a5bd0abc-e0d3-4410-b16c-2d023efa2edc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(E,2R)-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]oxy-6-(hydroxymethyl)oxane-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)CO)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)O)O)O)C)O)C)O)(C)C)O
• InChI: InChI=1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3/b12-9+/t19-,20+,21-,22+,23+,24-,25-,26-,27-,28+,29-,30-,33+,34+,35+,36+/m0/s1
• InChI Key: JFTBERIHMIFXML-KWEGULGWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₁₁
• Molecular Weight: 670.90 g/mol
• Exact Mass: 670.42921279 g/mol
• Topological Polar Surface Area (TPSA): 190.00 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	97.61%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.25%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.99%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	95.77%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.08%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.02%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.85%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.50%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.00%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.61%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.55%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.92%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.60%	95.50%
CHEMBL259	P32245	Melanocortin receptor 4	84.32%	95.38%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.12%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.95%	90.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.48%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.64%	97.36%
CHEMBL1937	Q92769	Histone deacetylase 2	81.54%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.12%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.12%	89.00%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 154496650
• LOTUS: LTS0135798
• wikiData: Q105126991