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Ditrisarubicin A

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 c9606d42-7800-4560-a3bd-05f28861f037
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7R,9R,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3R,5R,8S,10R,12S,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[(2R,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2S,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H82N2O22/c1-12-60(71)23-39(79-41-18-31(61(8)9)55(26(4)73-41)82-44-22-37-57(29(7)76-44)84-59-38(78-37)20-35(65)25(3)77-59)46-49(53(70)47-48(52(46)69)51(68)45-30(50(47)67)14-13-15-34(45)64)58(60)83-42-19-32(62(10)11)54(27(5)74-42)81-43-21-36(66)56(28(6)75-43)80-40-17-16-33(63)24(2)72-40/h13-15,24-29,31-32,36-44,54-59,64,66,69-71H,12,16-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,31-,32-,36+,37-,38+,39-,40-,41+,42-,43-,44+,54+,55+,56-,57+,58-,59+,60-/m1/s1
InChI Key YSHFQLRUHOZEFD-KJZWKHKUSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C60H82N2O22
Molecular Weight 1183.30 g/mol
Exact Mass 1182.53592225 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP 4.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ditrisarubicin A

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 99.70% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.08% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.64% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.85% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.76% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 96.47% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.15% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.91% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.80% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.38% 92.94%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.90% 83.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.83% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.60% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.57% 92.62%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.28% 96.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.65% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.61% 86.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.22% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.96% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.04% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.46% 93.03%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.30% 96.67%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.29% 96.21%
CHEMBL4208 P20618 Proteasome component C5 82.20% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.01% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.97% 93.56%
CHEMBL217 P14416 Dopamine D2 receptor 80.55% 95.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.40% 97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139589050
LOTUS LTS0064879
wikiData Q105359619