(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,5S)-5-hydroxy-6-methyl-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,3,12-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-6-en-2-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: 8a7e2886-8fa2-4164-a9fb-4056a4506c65
• 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,5S)-5-hydroxy-6-methyl-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,3,12-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-6-en-2-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CC(C(C4(C)C)O)O)C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)O
• SMILES (Isomeric): CC(=C)[C@H](CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
• InChI: InChI=1S/C36H62O10/c1-18(2)20(38)10-14-36(8,46-31-29(43)28(42)27(41)23(17-37)45-31)19-9-12-35(7)26(19)21(39)15-25-33(5)16-22(40)30(44)32(3,4)24(33)11-13-34(25,35)6/h19-31,37-44H,1,9-17H2,2-8H3/t19-,20-,21+,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,33-,34+,35+,36-/m0/s1
• InChI Key: OJHJWHWLBAPWLV-LPWNYWENSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₁₀
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.43429817 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 3.60

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	99.22%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.01%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.96%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.99%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.46%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.93%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.41%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.29%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	90.57%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.02%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.03%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.56%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.49%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.11%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.05%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.78%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.58%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.23%	94.45%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	82.74%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.04%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.95%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	81.15%	95.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.12%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.11%	95.56%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 162884881
• LOTUS: LTS0239242
• wikiData: Q105193093