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(2S,3S,9S,17R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-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 f4ba06f1-8f87-4daf-9ab7-15cfb6f1e4a6
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name (2S,3S,9S,17R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-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(=C2C(C(OC2=C1)C3=CC=C(C=C3)O)C4=CC(=CC(=C4)O)O)C5C(C6C(C7=C(C=C(C=C7O)O)C8C(OC9=C8C6=C5C(=C9)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O
SMILES (Isomeric) C1=CC(=C2[C@@H]([C@H](OC2=C1)C3=CC=C(C=C3)O)C4=CC(=CC(=C4)O)O)[C@@H]5[C@H](C6[C@@H](C7=C(C=C(C=C7O)O)C8[C@H](OC9=C8C6=C5C(=C9)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O
InChI InChI=1S/C56H42O11/c57-31-12-4-26(5-13-31)44-47-39(23-37(63)24-40(47)64)50-52-43(67-56(50)29-10-18-34(60)19-11-29)25-41(65)51-49(45(53(44)54(51)52)27-6-14-32(58)15-7-27)38-2-1-3-42-48(38)46(30-20-35(61)22-36(62)21-30)55(66-42)28-8-16-33(59)17-9-28/h1-25,44-46,49-50,53,55-65H/t44-,45-,46+,49-,50?,53?,55-,56-/m1/s1
InChI Key QINHXIUHFJNEBP-VQTAFICESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H42O11
Molecular Weight 890.90 g/mol
Exact Mass 890.27271215 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 9.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,9S,17R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-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 97.02% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.94% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.77% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.75% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.49% 93.40%
CHEMBL2581 P07339 Cathepsin D 88.28% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.58% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 87.48% 94.73%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.67% 89.44%
CHEMBL1951 P21397 Monoamine oxidase A 86.63% 91.49%
CHEMBL301 P24941 Cyclin-dependent kinase 2 85.42% 91.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.00% 96.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.88% 97.33%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.83% 85.49%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 82.02% 96.42%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.47% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.15% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.63% 97.09%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.12% 100.00%

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.
Vitis vinifera

Cross-Links

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PubChem 101236482
LOTUS LTS0202375
wikiData Q105221518