3-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 86a5408a-3ff2-4521-baa8-a2cf3bf77b76
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 3-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1OC(COC(=O)C=CC2=CC(=C(C=C2)O)OC)C(C3=CC(=C(C=C3)O)OC)O)OC)CCCOC(=O)C=CC4=CC(=C(C=C4)O)OC
• SMILES (Isomeric): COC1=CC(=CC(=C1O[C@@H](COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)[C@H](C3=CC(=C(C=C3)O)OC)O)OC)CCCOC(=O)/C=C/C4=CC(=C(C=C4)O)OC
• InChI: InChI=1S/C41H44O14/c1-48-32-19-25(8-13-29(32)42)10-16-38(45)53-18-6-7-27-21-35(51-4)41(36(22-27)52-5)55-37(40(47)28-12-15-31(44)34(23-28)50-3)24-54-39(46)17-11-26-9-14-30(43)33(20-26)49-2/h8-17,19-23,37,40,42-44,47H,6-7,18,24H2,1-5H3/b16-10+,17-11+/t37-,40-/m0/s1
• InChI Key: BSLKCEWIHPETHH-OSDGHTTJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₄O₁₄
• Molecular Weight: 760.80 g/mol
• Exact Mass: 760.27310607 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 6.20

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	98.71%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.32%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.75%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.36%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.79%	98.95%
CHEMBL3194	P02766	Transthyretin	92.16%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.06%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.55%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.32%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.45%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.79%	85.14%
CHEMBL2535	P11166	Glucose transporter	87.40%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.82%	90.71%
CHEMBL4302	P08183	P-glycoprotein 1	86.43%	92.98%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.15%	91.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.99%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.49%	95.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.29%	85.31%
CHEMBL4208	P20618	Proteasome component C5	84.88%	90.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.68%	89.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.33%	99.15%

Plants that contains it

• Hibiscus cannabinus

Cross-Links

• PubChem: 101114361
• LOTUS: LTS0088959
• wikiData: Q104945291