7,7-Dihydroebuloside

Details

• Internal ID: ef16c86c-6e35-4cef-8d44-5dd7cfbd2829
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
• SMILES (Canonical): CC1C(CC2C1C(OC=C2COC3C(C(C(C(O3)CO)O)O)O)OC(=O)CC(C)C)O
• SMILES (Isomeric): C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)CC(C)C)O
• InChI: InChI=1S/C21H34O10/c1-9(2)4-15(24)31-20-16-10(3)13(23)5-12(16)11(7-28-20)8-29-21-19(27)18(26)17(25)14(6-22)30-21/h7,9-10,12-14,16-23,25-27H,4-6,8H2,1-3H3/t10-,12+,13-,14+,16+,17+,18-,19+,20-,21+/m0/s1
• InChI Key: ZUUFVSDKQQQGTN-WLGYPTIJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₁₀
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.21519728 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: -0.50

Synonyms

• SCHEMBL422933

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.57%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.13%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.99%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.30%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.88%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.78%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.85%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.82%	97.25%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.28%	82.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.12%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	81.68%	95.93%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.13%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.69%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.63%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.41%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.10%	96.00%

Plants that contains it

• Penstemon confertus
• Sambucus ebulus

Cross-Links

• PubChem: 21587052
• LOTUS: LTS0087266
• wikiData: Q105384115