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

Details

• Internal ID: 583f0c62-806e-4862-9443-e8cfb2772786
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(2R,3R,5R,8R,9S,10R,12R,13R,14S,17S)-2,3,12-trihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1(C(CC3C2CCC4C3(CC(C(C4(C)C)O)O)C)O)C)C)OC5C(C(C(C(O5)CO)O)O)O)C
• SMILES (Isomeric): CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)O)C)O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C
• InChI: InChI=1S/C36H62O9/c1-19(2)10-9-14-35(7,45-31-29(42)28(41)27(40)23(18-37)44-31)25-13-15-34(6)20-11-12-24-32(3,4)30(43)22(38)17-33(24,5)21(20)16-26(39)36(25,34)8/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23-,24+,25-,26-,27-,28+,29-,30+,31+,33-,34+,35+,36+/m1/s1
• InChI Key: RUVWABZVHJXINJ-RIWFQAAKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₉
• Molecular Weight: 638.90 g/mol
• Exact Mass: 638.43938355 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 4.60

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	98.87%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.18%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.30%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.29%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.00%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.83%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.75%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.21%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.05%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.71%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.80%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.55%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	84.37%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.04%	94.45%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.98%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.89%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.17%	86.33%
CHEMBL259	P32245	Melanocortin receptor 4	83.13%	95.38%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.10%	91.24%
CHEMBL226	P30542	Adenosine A1 receptor	83.03%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.94%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.03%	92.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.80%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.27%	92.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.23%	96.21%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.17%	100.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.15%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	80.07%	94.73%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 163010033
• LOTUS: LTS0238898
• wikiData: Q105245840