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1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-(2-oxopropyl)-4-((2,3,6-trideoxy-3-(dimethylamino)-4-O-((2S-(2-alpha,5-beta(2R*,5R*,6R*),6-beta))-tetrahydro-6-methyl-5-((tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy)-2H-pyran-2-yl)-alha-L-lyxo-hexopyranosyl)oxy)-2,5,7-trihydroxy-, methyl ester, (1R-(1alpha,2-beta,4-beta))-

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 ccd881dd-98fd-4b32-92f2-eba320280411
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name methyl (1R,2S,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H55NO15/c1-19(45)17-43(52)18-30(35-24(37(43)42(51)53-7)15-25-36(40(35)50)39(49)34-23(38(25)48)9-8-10-28(34)47)58-33-16-26(44(5)6)41(22(4)56-33)59-32-14-12-29(21(3)55-32)57-31-13-11-27(46)20(2)54-31/h8-10,15,20-22,26-27,29-33,37,41,46-47,50,52H,11-14,16-18H2,1-7H3/t20-,21-,22-,26-,27-,29-,30-,31-,32-,33-,37-,41+,43+/m0/s1
InChI Key MLUQAMZHTPPIHO-SOBIJWGVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C43H55NO15
Molecular Weight 825.90 g/mol
Exact Mass 825.35717005 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 3.50

Synonyms

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83753-81-5
1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-4-((2,3,6-trideoxy-3-(dimethylamino)-4-O-((2S-(2alpha,5beta(2R*,5R*,6R*),6beta))-tetrahydro-6-methyl-5-((tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy)-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1alpha,2beta,4beta))-
1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-(2-oxopropyl)-4-((2,3,6-trideoxy-3-(dimethylamino)-4-O-((2S-(2-alpha,5-beta(2R*,5R*,6R*),6-beta))-tetrahydro-6-methyl-5-((tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy)-2H-pyran-2-yl)-alha-L-lyxo-hexopyranosyl)oxy)-2,5,7-trihydroxy-, methyl ester, (1R-(1alpha,2-beta,4-beta))-
methyl (1R,2S,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-3,4-dihydro-1H-tetracene-1-carboxylate
DTXSID301003793
Methyl 2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-4-{[2,3,6-trideoxy-3-(dimethylamino)-4-O-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

2D Structure

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2D Structure of 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-(2-oxopropyl)-4-((2,3,6-trideoxy-3-(dimethylamino)-4-O-((2S-(2-alpha,5-beta(2R*,5R*,6R*),6-beta))-tetrahydro-6-methyl-5-((tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy)-2H-pyran-2-yl)-alha-L-lyxo-hexopyranosyl)oxy)-2,5,7-trihydroxy-, methyl ester, (1R-(1alpha,2-beta,4-beta))-

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 99.86% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.32% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.29% 96.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.45% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.13% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.60% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.75% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.17% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.03% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.02% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.96% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 91.79% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.28% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.81% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.30% 96.00%
CHEMBL4208 P20618 Proteasome component C5 87.40% 90.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.29% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.92% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 86.31% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 85.86% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.99% 83.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.16% 97.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.97% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.94% 99.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.86% 95.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.75% 94.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.85% 96.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.30% 97.14%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.02% 85.11%
CHEMBL2664 P23526 Adenosylhomocysteinase 80.59% 86.67%

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 174338
LOTUS LTS0130136
wikiData Q76084343