(2R,3R,4S,5S,6R)-2-[[(1S,2S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-2-hydroxy-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 406483fb-98b1-4b9c-b2b6-8478fb195719
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1S,2S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-2-hydroxy-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)CCC5C3(CCC6(C5C(C(C6)O)C(C)(C)O)CO)C)C)C
• SMILES (Isomeric): C[C@@]12CC[C@]3(C[C@@H]([C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C(C)(C)O)O)CO
• InChI: InChI=1S/C36H62O9/c1-31(2)22-10-13-35(7)23(33(22,5)12-11-24(31)45-30-29(42)28(41)27(40)21(17-37)44-30)9-8-19-25-26(32(3,4)43)20(39)16-36(25,18-38)15-14-34(19,35)6/h19-30,37-43H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,33+,34-,35-,36+/m1/s1
• InChI Key: ULMKHYKZFDWSQM-MXFMHVGLSA-N
• Popularity: 0 references 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: 4.70

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
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.52%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.81%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.08%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	93.55%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	92.69%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.48%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.04%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.42%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.63%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.94%	96.21%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.75%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.81%	100.00%
CHEMBL3589	P55263	Adenosine kinase	85.78%	98.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.78%	97.14%
CHEMBL2581	P07339	Cathepsin D	84.87%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	84.65%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.16%	95.50%
CHEMBL259	P32245	Melanocortin receptor 4	83.70%	95.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.94%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.92%	95.83%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.64%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.55%	95.93%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.53%	82.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.18%	95.58%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.85%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.77%	92.62%
CHEMBL237	P41145	Kappa opioid receptor	80.57%	98.10%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.30%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	80.28%	94.75%

Plants that contains it

• Arenaria filicaulis

Cross-Links

• PubChem: 21629380
• LOTUS: LTS0216698
• wikiData: Q104667955