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Gaboroquinone B

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 4fe33665-3019-48ad-b8e6-140a3591d4c4
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione
SMILES (Canonical) CC(=O)C1=C(C=C(C(=C1O)C2=C3C(=C(C=C2CO)O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC
SMILES (Isomeric) CC(=O)C1=C(C=C(C(=C1O)C2=C3C(=C(C=C2CO)O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC
InChI InChI=1S/C24H18O9/c1-9(26)16-15(33-2)7-14(29)19(23(16)31)17-10(8-25)6-13(28)20-21(17)22(30)11-4-3-5-12(27)18(11)24(20)32/h3-7,25,27-29,31H,8H2,1-2H3
InChI Key XBZFXAYXSQAPPD-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H18O9
Molecular Weight 450.40 g/mol
Exact Mass 450.09508215 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 2.90

Synonyms

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CHEMBL484021
SCHEMBL16226258
1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione
1-(3-Acetyl-2,6-dihydroxy-4-methoxy-phenyl)-4,5-dihydroxy-2-hydroxymethyl-anthraquinone
1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-(hydroxymethyl)anthra-9,10-quinone
9,10-anthracenedione, 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-(hydroxymethyl)-
InChI=1/C24H18O9/c1-9(26)16-15(33-2)7-14(29)19(23(16)31)17-10(8-25)6-13(28)20-21(17)22(30)11-4-3-5-12(27)18(11)24(20)32/h3-7,25,27-29,31H,8H2,1-2H

2D Structure

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2D Structure of Gaboroquinone B

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 98.74% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.28% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.69% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.96% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 93.02% 90.20%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.32% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.23% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.45% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.18% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 88.80% 94.73%
CHEMBL2535 P11166 Glucose transporter 88.45% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.78% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 87.16% 94.75%
CHEMBL4208 P20618 Proteasome component C5 87.03% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.91% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.61% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.33% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.19% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.79% 99.15%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.29% 92.38%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.14% 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.
Bulbine frutescens

Cross-Links

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PubChem 636652
LOTUS LTS0132709
wikiData Q105324836