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12b-[5-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3,4a,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

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 6a4da1c4-2538-48a4-9426-8db21166b3a2
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides
IUPAC Name 12b-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3,4a,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical) CC1C(CCC(O1)OC23C(=O)CC(CC2(C=CC4=C3C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C)O)OC6CC(C(C(O6)C)O)O
SMILES (Isomeric) CC1C(CCC(O1)OC23C(=O)CC(CC2(C=CC4=C3C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C)O)OC6CC(C(C(O6)C)O)O
InChI InChI=1S/C31H36O12/c1-14-20(42-23-11-19(33)26(35)15(2)41-23)7-8-22(40-14)43-31-21(34)12-29(3,38)13-30(31,39)10-9-17-25(31)28(37)16-5-4-6-18(32)24(16)27(17)36/h4-6,9-10,14-15,19-20,22-23,26,32-33,35,38-39H,7-8,11-13H2,1-3H3
InChI Key UKEUSFCSLQPUQI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H36O12
Molecular Weight 600.60 g/mol
Exact Mass 600.22067658 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12b-[5-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3,4a,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

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 97.73% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.55% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.09% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.54% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.22% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 94.83% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.83% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.47% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.53% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.32% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.82% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.30% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 89.24% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.88% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.30% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 87.94% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.78% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.59% 97.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.79% 85.14%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.76% 96.67%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.97% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.24% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.95% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.51% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.15% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 80.54% 91.19%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.38% 96.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.31% 83.00%

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.
There are no matching plants.

Cross-Links

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PubChem 162943374
LOTUS LTS0090752
wikiData Q104198302