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(1,1'-Biphenyl)-2,2',4,4',6,6'-hexol, 3-(3,5-bis(acetyloxy)-2-(3,5-bis(acetyloxy)phenoxy)phenoxy)-, hexaacetate

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 15e564b1-ac6f-4198-b10c-deaad0767632
Taxonomy Phenylpropanoids and polyketides > Tannins
IUPAC Name [3-acetyloxy-5-[2,4-diacetyloxy-6-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenoxy]phenyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H38O22/c1-19(45)55-29-11-30(56-20(2)46)13-31(12-29)65-42-37(62-26(8)52)16-33(58-22(4)48)17-38(42)66-43-39(63-27(9)53)18-36(61-25(7)51)41(44(43)64-28(10)54)40-34(59-23(5)49)14-32(57-21(3)47)15-35(40)60-24(6)50/h11-18H,1-10H3
InChI Key MKGRUJGANXYXJB-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H38O22
Molecular Weight 918.80 g/mol
Exact Mass 918.18547284 g/mol
Topological Polar Surface Area (TPSA) 281.00 Ų
XlogP 4.10

Synonyms

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67083-57-2
DTXSID40217392

2D Structure

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2D Structure of (1,1'-Biphenyl)-2,2',4,4',6,6'-hexol, 3-(3,5-bis(acetyloxy)-2-(3,5-bis(acetyloxy)phenoxy)phenoxy)-, hexaacetate

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 92.89% 91.11%
CHEMBL4208 P20618 Proteasome component C5 87.65% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.53% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.35% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.06% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.06% 98.95%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 84.89% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.70% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 81.47% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.23% 99.15%

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.
There are no matching plants.

Cross-Links

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PubChem 3085356
LOTUS LTS0065886
wikiData Q83093899