pharboside F

Details

• Internal ID: 70522a4d-5842-4f6a-8ccc-de8b1007a720
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1C(C(C34C2CCC(C3)C(C4)(CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)(C)C(=O)O
• SMILES (Isomeric): C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@@H]([C@]34[C@H]2CC[C@@H](C3)[C@](C4)(CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)(C)C(=O)O
• InChI: InChI=1S/C26H42O11/c1-23-6-3-7-24(2,22(34)35)19(23)18(32)20(33)25-8-12(4-5-14(23)25)26(10-25,11-28)37-21-17(31)16(30)15(29)13(9-27)36-21/h12-21,27-33H,3-11H2,1-2H3,(H,34,35)/t12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,23-,24+,25+,26-/m0/s1
• InChI Key: QUCGBWQRLWOVBR-CVRCHKFZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂O₁₁
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.27271215 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: -0.50

Synonyms

• CHEMBL562120

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	97.44%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.89%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.48%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.88%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.00%	96.38%
CHEMBL5255	O00206	Toll-like receptor 4	87.14%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.05%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.10%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.65%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.98%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.45%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.36%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.07%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.59%	94.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.26%	95.83%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.85%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.01%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	80.00%	98.10%

Plants that contains it

• Ipomoea nil

Cross-Links

• PubChem: 45268193
• LOTUS: LTS0120191
• wikiData: Q105228070