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3-[3-(3,5-Dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

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 3f706f27-bfaa-4d51-9609-953f7708c730
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
SMILES (Canonical) C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C(C2C7=C8C(C(OC8=CC(=C7)OC9C(C(C(C(O9)CO)O)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
SMILES (Isomeric) C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C(C2C7=C8C(C(OC8=CC(=C7)OC9C(C(C(C(O9)CO)O)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
InChI InChI=1S/C62H52O17/c63-25-45-57(73)58(74)59(75)62(79-45)76-38-22-40(50-43(23-38)77-60(28-5-13-33(66)14-6-28)48(50)30-17-35(68)19-36(69)18-30)51-47(27-3-11-32(65)12-4-27)55-46(26-1-9-31(64)10-2-26)49-39(20-37(70)21-41(49)71)52-54-44(24-42(72)53(51)56(54)55)78-61(52)29-7-15-34(67)16-8-29/h1-24,45-48,51-52,55,57-75H,25H2
InChI Key WHWCWNQIRQFICJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H52O17
Molecular Weight 1069.10 g/mol
Exact Mass 1068.32045019 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP 7.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3-(3,5-Dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.61% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.09% 99.15%
CHEMBL226 P30542 Adenosine A1 receptor 93.03% 95.93%
CHEMBL2581 P07339 Cathepsin D 92.38% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.61% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 90.21% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.87% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.06% 97.36%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.98% 97.33%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.63% 85.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.59% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.27% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.71% 94.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.69% 85.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.82% 89.44%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.28% 95.83%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Upuna borneensis
Vatica albiramis
Vatica rassak

Cross-Links

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PubChem 73800065
LOTUS LTS0080891
wikiData Q105305941