[2-[4a-Hydroxy-8-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-4-yl]-2-hydroxyethyl] 6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Details

• Internal ID: 2f55fc8c-0131-4328-9794-4a03cde63a19
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: [2-[4a-hydroxy-8-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-4-yl]-2-hydroxyethyl] 6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): CC1C(CC2C1C(OC=C2C(=O)OCC(C3C(OC=C4C3(CCOC4=O)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): CC1C(CC2C1C(OC=C2C(=O)OCC(C3C(OC=C4C3(CCOC4=O)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
• InChI: InChI=1S/C32H46O21/c1-10-14(35)4-11-12(7-48-28(18(10)11)52-30-24(41)22(39)20(37)16(5-33)50-30)26(43)47-9-15(36)19-29(49-8-13-27(44)46-3-2-32(13,19)45)53-31-25(42)23(40)21(38)17(6-34)51-31/h7-8,10-11,14-25,28-31,33-42,45H,2-6,9H2,1H3
• InChI Key: WKWUCUUUPMTTOU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₆O₂₁
• Molecular Weight: 766.70 g/mol
• Exact Mass: 766.25315847 g/mol
• Topological Polar Surface Area (TPSA): 331.00 Ų
• XlogP: -4.30

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.45%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.07%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.49%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.51%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.92%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.11%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.55%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.84%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	87.00%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.59%	95.83%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.82%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.18%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.76%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.25%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.20%	90.00%
CHEMBL299	P17252	Protein kinase C alpha	80.91%	98.03%

Plants that contains it

• Gentiana olivieri
• Gentiana septemfida

Cross-Links

• PubChem: 163192477
• LOTUS: LTS0138278
• wikiData: Q105307769