pharboside B

Details

• Internal ID: 43309399-d5bf-4335-b668-64766418d06b
• 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,2R,4S,5R,9S,10S,13S)-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES (Canonical): CC12CCCC(C1CC(C34C2CCC(C3)C(=C)C4)O)(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C26H40O8/c1-13-10-26-11-14(13)5-6-16(26)24(2)7-4-8-25(3,17(24)9-18(26)28)23(32)34-22-21(31)20(30)19(29)15(12-27)33-22/h14-22,27-31H,1,4-12H2,2-3H3/t14-,15+,16-,17-,18+,19+,20-,21+,22-,24-,25+,26-/m0/s1
• InChI Key: TUMAVTPFEIQOKS-RXVOYGRLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₈
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.27231823 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 2.10

Synonyms

• CHEMBL560381

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.48%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.57%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.72%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.23%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.84%	96.21%
CHEMBL237	P41145	Kappa opioid receptor	91.55%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.88%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.39%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	85.90%	92.50%
CHEMBL2581	P07339	Cathepsin D	85.48%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.09%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.98%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.73%	96.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.38%	93.04%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.50%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.02%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.04%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.36%	100.00%

Plants that contains it

• Ipomoea nil

Cross-Links

• PubChem: 45269079
• LOTUS: LTS0110984
• wikiData: Q105264847