2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol

Details

• Internal ID: 35b94aef-5ae7-41bd-9b3d-95ca0dda4312
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
• SMILES (Canonical): CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC
• SMILES (Isomeric): CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC
• InChI: InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3
• InChI Key: KKEKLEUWEJUCRA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₇
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.19915329 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 4.10

Synonyms

• 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol
• RHAPHIDECURSINOL B
• Compound NP-000974
• MEGxp0_000378
• ACon0_001006
• CHEBI:175340
• KKEKLEUWEJUCRA-UHFFFAOYSA-N
• DTXSID701129656
• AKOS040734930
• (1S,2R)-2-(4-allyl-2,6-Dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol-rel-
• 2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
• alpha-[1-[2,6-Dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-3,4,5-trimethoxybenzenemethanol
• Benzenemethanol, .alpha.-[(1R)-1-[2,6-dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-3,4,5-trimethoxy-, (.alpha.S)-rel-
• Benzenemethanol, .alpha.-[(1R)-1-[2,6-dimethoxy-4-(2-propenyl)phenoxy]ethyl]-3,4,5-trimethoxy-, (.alpha.S)-rel
• Benzenemethanol, .alpha.-[1-[2,6-dimethoxy-4-(2-propenyl)phenoxy]ethyl]-3,4,5-trimethoxy-, (R*,S*)-
• NCGC00380669-01!2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol

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	97.99%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.35%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	92.81%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.63%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.73%	94.45%
CHEMBL4208	P20618	Proteasome component C5	88.73%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.69%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.66%	89.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.02%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.67%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.45%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.72%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.26%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.90%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.51%	92.62%

Plants that contains it

• Rhaphidophora decursiva

Cross-Links

• PubChem: 10477119
• LOTUS: LTS0071484
• wikiData: Q105142162