[3,4,5-Trihydroxy-6-[4-[[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 75b9ad01-6d1b-4f2e-b9e8-29739a27cb1e
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-[4-[[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)COC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)COC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O
• InChI: InChI=1S/C36H42O14/c1-44-27-13-19(4-8-24(27)38)6-11-31(40)47-18-30-32(41)33(42)34(43)36(50-30)49-26-10-5-20(14-29(26)46-3)12-22-17-48-35(23(22)16-37)21-7-9-25(39)28(15-21)45-2/h4-11,13-15,22-23,30,32-39,41-43H,12,16-18H2,1-3H3
• InChI Key: HCBWZDHWOYYYFX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₂O₁₄
• Molecular Weight: 698.70 g/mol
• Exact Mass: 698.25745601 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 2.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.10%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.71%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.34%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.05%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.93%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.67%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.89%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.35%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.51%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.09%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.64%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.93%	95.50%
CHEMBL3194	P02766	Transthyretin	87.86%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.27%	86.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.77%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.61%	96.61%
CHEMBL2535	P11166	Glucose transporter	84.13%	98.75%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.61%	80.78%
CHEMBL4208	P20618	Proteasome component C5	83.30%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.81%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.99%	97.14%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.94%	85.49%
CHEMBL3401	O75469	Pregnane X receptor	81.91%	94.73%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.61%	97.31%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.32%	97.33%

Plants that contains it

• Alstonia coriacea
• Alstonia macrophylla
• Alstonia muelleriana
• Brucea javanica

Cross-Links

• PubChem: 78076652
• LOTUS: LTS0128067
• wikiData: Q104968577