(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-methoxybut-2-en-2-yl]-3,12-dihydroxy-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-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 2de4e926-7445-41ac-b06c-7a895eae8e0d
• 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)-17-[(E,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-methoxybut-2-en-2-yl]-3,12-dihydroxy-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-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CC(C1C(O1)(C)C)OC)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C
• SMILES (Isomeric): C/C(=C\[C@@H]([C@@H]1C(O1)(C)C)OC)/[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C
• InChI: InChI=1S/C37H62O10/c1-18(14-21(44-9)31-34(4,5)47-31)19-10-13-36(7)26(19)20(39)15-24-35(6)12-11-25(40)33(2,3)30(35)22(16-37(24,36)8)45-32-29(43)28(42)27(41)23(17-38)46-32/h14,19-32,38-43H,10-13,15-17H2,1-9H3/b18-14+/t19-,20-,21+,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,35-,36-,37-/m1/s1
• InChI Key: UWWGFPDRXDYTKI-AFLLJPBQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₂O₁₀
• Molecular Weight: 666.90 g/mol
• Exact Mass: 666.43429817 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: 3.70

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	97.90%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.51%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.43%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.89%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.82%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	89.53%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.88%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.80%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.36%	92.86%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.76%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.64%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.30%	95.58%
CHEMBL3837	P07711	Cathepsin L	85.28%	96.61%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.71%	96.21%
CHEMBL2996	Q05655	Protein kinase C delta	83.73%	97.79%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.65%	93.10%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.24%	82.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.11%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.07%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.33%	97.14%
CHEMBL259	P32245	Melanocortin receptor 4	81.32%	95.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.89%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.53%	97.47%

Plants that contains it

• Panax notoginseng

Cross-Links

• PubChem: 163029321
• LOTUS: LTS0263630
• wikiData: Q105280585