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3-[7-Hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-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 1eeca222-397d-43ea-bd99-55d916b6b4b2
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 3-[7-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-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)
SMILES (Isomeric)
InChI InChI=1S/C62H52O17/c63-25-45-56(73)57(74)58(75)62(78-45)76-38-18-30(17-36(68)21-38)46-40-19-31(20-43(72)61(40)79-59(46)28-5-13-34(66)14-6-28)49-47(26-1-9-32(64)10-2-26)54-48(27-3-11-33(65)12-4-27)50-39(22-37(69)23-41(50)70)51-53-44(24-42(71)52(49)55(53)54)77-60(51)29-7-15-35(67)16-8-29/h1-24,45-49,51,54,56-60,62-75H,25H2
InChI Key RJWMEAZIMHXPHU-UHFFFAOYSA-N
Popularity 3 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-[7-Hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-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 99.35% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.12% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.52% 94.73%
CHEMBL2581 P07339 Cathepsin D 92.80% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.52% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.76% 95.93%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.81% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.42% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.18% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.39% 97.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.56% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.49% 99.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.77% 95.83%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.54% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.44% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.09% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.69% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.62% 97.36%
CHEMBL1951 P21397 Monoamine oxidase A 80.37% 91.49%

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.
Vatica rassak

Cross-Links

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PubChem 163105823
LOTUS LTS0111746
wikiData Q104399089