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CID 15715392

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 36f57c17-2070-40b0-bfda-9e7a0f1cca4c
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48N2O13/c1-8-36(47)13-20(50-21-11-16(37(4)5)29(41)14(2)48-21)25-28(35(36)51-22-12-17(38(6)7)30(42)15(3)49-22)34(46)27-26(33(25)45)31(43)23-18(39)9-10-19(40)24(23)32(27)44/h9-10,14-17,20-22,29-30,35,39-42,45-47H,8,11-13H2,1-7H3/t14-,15-,16-,17-,20-,21-,22-,29+,30+,35+,36+/m0/s1
InChI Key ZWVCTHFFGBPZIN-OCSXNPFMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48N2O13
Molecular Weight 716.80 g/mol
Exact Mass 716.31563959 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 2.30

Synonyms

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(7S,9R,10R)-7,10-Bis[[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

2D Structure

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2D Structure of CID 15715392

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 98.85% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.20% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.63% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.53% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.22% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.73% 95.56%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 88.69% 96.37%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.39% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.97% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.63% 85.11%
CHEMBL4208 P20618 Proteasome component C5 86.59% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.06% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 83.62% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.55% 99.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.42% 95.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.93% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.32% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 80.79% 98.59%

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 15715392
LOTUS LTS0097548
wikiData Q105385253