2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-5-(3-hydroxypropyl)phenol

Details

• Internal ID: 3de50d1a-9685-4334-9228-db4968d83e2d
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-5-(3-hydroxypropyl)phenol
• SMILES (Canonical): COC1=C(C=CC(=C1)CC(CO)OC2=C(C=C(C=C2)CCCO)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C[C@H](CO)OC2=C(C=C(C=C2)CCCO)O)O
• InChI: InChI=1S/C19H24O6/c1-24-19-11-14(4-6-16(19)22)9-15(12-21)25-18-7-5-13(3-2-8-20)10-17(18)23/h4-7,10-11,15,20-23H,2-3,8-9,12H2,1H3/t15-/m1/s1
• InChI Key: PGLMLQXSCSFXOP-OAHLLOKOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15728848 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 2.40

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	97.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.15%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	94.89%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.36%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.45%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.29%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.81%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.18%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	88.44%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.33%	86.92%
CHEMBL2535	P11166	Glucose transporter	86.87%	98.75%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.42%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.91%	90.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.90%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.25%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.00%	95.89%
CHEMBL3194	P02766	Transthyretin	82.94%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.85%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.23%	95.50%

Plants that contains it

• Juniperus chinensis

Cross-Links

• PubChem: 163050655
• LOTUS: LTS0053532
• wikiData: Q105208478