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

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 8968502d-3fa5-426e-a740-219c4ff575da
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H33NO10/c1-5-28(37)10-17(39-18-9-14(29(3)4)23(32)11(2)38-18)12-8-13-19(25(34)20(12)27(28)36)26(35)22-16(31)7-6-15(30)21(22)24(13)33/h6-8,11,14,17-18,23,27,30-32,34,36-37H,5,9-10H2,1-4H3
InChI Key KPUUTJSVCSKVTL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H33NO10
Molecular Weight 543.60 g/mol
Exact Mass 543.21044625 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.00

Synonyms

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122397-46-0
7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
DTXSID40924150
3-Ethyl-3,4,5,7,10-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylamino)hexopyranoside
5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-1,4,6,7,8-pentahydroxy-10-((2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-

2D Structure

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

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 99.06% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.44% 89.00%
CHEMBL2581 P07339 Cathepsin D 98.13% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.86% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.09% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.71% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 93.62% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.55% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.92% 86.33%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 91.25% 96.37%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.05% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.71% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.28% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.84% 94.00%
CHEMBL4208 P20618 Proteasome component C5 86.80% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 85.61% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.04% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.81% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.79% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 83.76% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.98% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.62% 99.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.49% 95.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.65% 92.94%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.52% 96.67%

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 196775
LOTUS LTS0133727
wikiData Q82898289