Paniculoside II

Details

• Internal ID: d38c7c63-6502-48fb-8703-85899133a8c9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides > Steviol glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES (Canonical): CC12CCCC(C1CCC34C2C(CC(C3)C(=C)C4O)O)(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)[C@H]4O)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C26H40O9/c1-12-13-9-14(28)20-24(2)6-4-7-25(3,16(24)5-8-26(20,10-13)21(12)32)23(33)35-22-19(31)18(30)17(29)15(11-27)34-22/h13-22,27-32H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17-,18+,19-,20+,21-,22+,24-,25-,26-/m1/s1
• InChI Key: OHCCJDCXGVSWSO-WWXRUBGDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₉
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.26723285 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 0.80

Synonyms

• 60129-64-8
• [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• DTXSID801132161
• HY-N3108
• AKOS032962331
• FS-8856
• CS-0023251
• Kaur-16-en-18-oic acid, 11,15-dihydroxy-, beta-D-glucopyranosyl ester, (4alpha,11beta,15beta)-

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	97.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.29%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.60%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.08%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.00%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	87.42%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.44%	96.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.16%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.80%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.70%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.83%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.46%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.34%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	82.69%	83.82%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.03%	96.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.64%	94.33%
CHEMBL237	P41145	Kappa opioid receptor	81.59%	98.10%
CHEMBL226	P30542	Adenosine A1 receptor	81.47%	95.93%

Plants that contains it

• Adenostemma viscosum

Cross-Links

• PubChem: 21593624
• LOTUS: LTS0181465
• wikiData: Q105191997