[(1R,3R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate

Details

• Internal ID: f6141c0c-b048-4756-acaf-5339fd66fb27
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(1R,3R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
• SMILES (Canonical): CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O
• SMILES (Isomeric): C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O
• InChI: InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14-,15-,16+,17-,19+,21-,22-,23-/m0/s1
• InChI Key: QQUHMASGPODSIW-DRASSFSVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₁₁
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.16316171 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: -1.00

Synonyms

• 39011-90-0

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	97.19%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.46%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	94.38%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.72%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.76%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.16%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	88.11%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.86%	98.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.74%	95.83%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.59%	99.23%
CHEMBL4208	P20618	Proteasome component C5	83.37%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.06%	96.00%
CHEMBL5028	O14672	ADAM10	81.10%	97.50%

Plants that contains it

• Paeonia delavayi
• Paeonia lactiflora

Cross-Links

• PubChem: 134761887
• LOTUS: LTS0083788
• wikiData: Q104388088