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(7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,10,11-hexahydroxy-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 10d85d92-b2d3-4490-a7d1-6547cf075adf
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)O)N(C)C)O
SMILES (Isomeric) CC[C@@]1(C[C@@H](C2=C([C@H]1O)C(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O[C@H]5C[C@H]([C@H]([C@H](O5)C)O)N(C)C)O
InChI InChI=1S/C28H33NO11/c1-5-28(38)9-14(40-15-8-11(29(3)4)22(32)10(2)39-15)18-21(27(28)37)26(36)20-19(25(18)35)23(33)16-12(30)6-7-13(31)17(16)24(20)34/h6-7,10-11,14-15,22,27,30-32,35-38H,5,8-9H2,1-4H3/t10-,11-,14+,15+,22+,27-,28+/m1/s1
InChI Key UULLJCRFYRZYCE-YDCBLXQGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H33NO11
Molecular Weight 559.60 g/mol
Exact Mass 559.20536087 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 1.70

Synonyms

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RefChem:928072
5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-1,4,6,7,8,11-hexahydroxy-10-((2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (7R-(7alpha,8beta,10beta))-
107807-18-1
7-(4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CHEBI:224484
(7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

2D Structure

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2D Structure of (7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,10,11-hexahydroxy-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 98.48% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.61% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.80% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.60% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.49% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.68% 95.56%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 91.52% 96.37%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.73% 95.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.57% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.52% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.49% 85.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.05% 86.33%
CHEMBL4208 P20618 Proteasome component C5 85.82% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.27% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.15% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 83.49% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 82.49% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.17% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.22% 96.38%

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 139589242
LOTUS LTS0124260
wikiData Q104402090