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(E)-3-[(2R,3S)-2-[4-[(1R,2S)-1-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7e4c5708-33dc-4615-82c0-e38911869649
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name (E)-3-[(2R,3S)-2-[4-[(1R,2S)-1-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
SMILES (Canonical) COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC)O)OC)C=CC=O
SMILES (Isomeric) COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)O[C@@H](CO)[C@@H](C4=CC(=C(C=C4)O[C@H](CO)[C@H](C5=CC(=C(C=C5)O)OC)O)OC)O)OC)/C=C/C=O
InChI InChI=1S/C41H46O15/c1-49-30-15-23(8-10-28(30)46)37(47)35(20-44)54-29-11-9-24(16-31(29)50-2)38(48)36(21-45)55-41-33(52-4)17-25(18-34(41)53-5)39-27(19-43)26-13-22(7-6-12-42)14-32(51-3)40(26)56-39/h6-18,27,35-39,43-48H,19-21H2,1-5H3/b7-6+/t27-,35-,36+,37+,38-,39+/m1/s1
InChI Key HITLEOURIXKLBL-AHFRALFJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H46O15
Molecular Weight 778.80 g/mol
Exact Mass 778.28367076 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 2.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-3-[(2R,3S)-2-[4-[(1R,2S)-1-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.88% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.77% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.35% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.10% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.94% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.82% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.72% 89.62%
CHEMBL2581 P07339 Cathepsin D 90.00% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.02% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.97% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.40% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 87.17% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.05% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.94% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.79% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.21% 97.14%
CHEMBL1255126 O15151 Protein Mdm4 81.00% 90.20%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.07% 89.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162849314
LOTUS LTS0137248
wikiData Q105029013