(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butane-1,4-diol

Details

• Internal ID: 24d1705a-449e-4ad7-afd3-20b895094160
• Taxonomy: Lignans, neolignans and related compounds > Dibenzylbutane lignans > Dibenzylbutanediol lignans
• IUPAC Name: (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butane-1,4-diol
• SMILES (Canonical): COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C=C2)OC)OC)CO)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)OC)OC)CO)OC
• InChI: InChI=1S/C22H30O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-8,11-12,17-18,23-24H,9-10,13-14H2,1-4H3/t17-,18-/m0/s1
• InChI Key: RCYOEYNMEUHMEP-ROUUACIJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₆
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.20423867 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 3.20

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	96.69%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	95.69%	90.20%
CHEMBL2581	P07339	Cathepsin D	93.60%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.98%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.20%	86.33%
CHEMBL2535	P11166	Glucose transporter	88.68%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.61%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.21%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.57%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.44%	95.50%

Plants that contains it

• Araucaria angustifolia
• Justicia procumbens

Cross-Links

• PubChem: 13989916
• LOTUS: LTS0110552
• wikiData: Q105234069