[(2R,3S)-4-acetyloxy-2,3-bis[(4-acetyloxy-3-methoxyphenyl)methyl]butyl] acetate

Details

• Internal ID: 23c6208f-616a-467f-9ab3-d78eaf4a01dd
• Taxonomy: Lignans, neolignans and related compounds > Dibenzylbutane lignans
• IUPAC Name: [(2R,3S)-4-acetyloxy-2,3-bis[(4-acetyloxy-3-methoxyphenyl)methyl]butyl] acetate
• SMILES (Canonical): CC(=O)OCC(CC1=CC(=C(C=C1)OC(=O)C)OC)C(CC2=CC(=C(C=C2)OC(=O)C)OC)COC(=O)C
• SMILES (Isomeric): CC(=O)OC[C@@H](CC1=CC(=C(C=C1)OC(=O)C)OC)[C@@H](CC2=CC(=C(C=C2)OC(=O)C)OC)COC(=O)C
• InChI: InChI=1S/C28H34O10/c1-17(29)35-15-23(11-21-7-9-25(37-19(3)31)27(13-21)33-5)24(16-36-18(2)30)12-22-8-10-26(38-20(4)32)28(14-22)34-6/h7-10,13-14,23-24H,11-12,15-16H2,1-6H3/t23-,24+
• InChI Key: APTNLHJOYOLQJB-PSWAGMNNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₁₀
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.21519728 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 3.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.37%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.65%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.56%	94.45%
CHEMBL2535	P11166	Glucose transporter	90.47%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	89.97%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.70%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.58%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.85%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.85%	96.95%

Plants that contains it

• Pinus taeda

Cross-Links

• PubChem: 101932966
• LOTUS: LTS0265080
• wikiData: Q104916541