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Cytorhodin X

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 74ebb1be-d31e-4c96-8bc8-3d0aaffcf6ea
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (9R,10S)-9-[(2S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[(2R,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H68N2O15/c1-10-48(65-36-20-28(49(6)7)41(53)24(4)60-36)19-18-27-38(45(57)40-39(43(27)55)44(56)37-26(42(40)54)12-11-13-31(37)52)47(48)64-35-21-29(50(8)9)46(25(5)61-35)63-34-17-15-32(23(3)59-34)62-33-16-14-30(51)22(2)58-33/h11-13,22-25,28-30,32-36,41,46-47,51-53,55,57H,10,14-21H2,1-9H3/t22-,23-,24+,25+,28+,29+,30+,32+,33+,34+,35-,36-,41-,46+,47-,48+/m0/s1
InChI Key KHLMWLKHVMVXMW-RNTQAMEMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H68N2O15
Molecular Weight 913.10 g/mol
Exact Mass 912.46196947 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 5.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cytorhodin X

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 99.42% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.35% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.23% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.96% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.27% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.62% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.03% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.54% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 93.10% 95.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.48% 96.21%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.38% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.18% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.75% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.50% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.76% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.53% 86.33%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.21% 96.37%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.69% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 86.56% 97.79%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.47% 85.11%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.96% 95.64%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.29% 95.83%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.25% 93.03%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.46% 96.67%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.46% 83.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.48% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 81.15% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.08% 96.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.07% 97.50%

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 139588902
LOTUS LTS0167929
wikiData Q105141206