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7,10-bis[[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-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 b261a6ab-57ee-4139-b709-967a369be790
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 7,10-bis[[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=C(C1OC3CC(C(C(O3)C)OC4CCC(C(O4)C)OC5CCC(C(O5)C)O)N(C)C)C(=C6C(=C2O)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)OC8CC(C(C(O8)C)OC9CCC(C(O9)C)OC1CCC(C(O1)C)O)N(C)C)O
SMILES (Isomeric) CCC1(CC(C2=C(C1OC3CC(C(C(O3)C)OC4CCC(C(O4)C)OC5CCC(C(O5)C)O)N(C)C)C(=C6C(=C2O)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)OC8CC(C(C(O8)C)OC9CCC(C(O9)C)OC1CCC(C(O1)C)O)N(C)C)O
InChI InChI=1S/C60H88N2O21/c1-12-60(71)25-40(80-45-23-32(61(8)9)57(30(6)76-45)81-43-21-17-38(28(4)74-43)78-41-19-15-34(63)26(2)72-41)49-52(56(70)51-50(55(49)69)53(67)47-36(65)13-14-37(66)48(47)54(51)68)59(60)83-46-24-33(62(10)11)58(31(7)77-46)82-44-22-18-39(29(5)75-44)79-42-20-16-35(64)27(3)73-42/h13-14,26-35,38-46,57-59,63-66,69-71H,12,15-25H2,1-11H3
InChI Key QGMYQBMNNRNDNB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H88N2O21
Molecular Weight 1173.30 g/mol
Exact Mass 1172.58795782 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP 5.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,10-bis[[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-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 99.62% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.23% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.92% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.75% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.73% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.33% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.19% 95.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.54% 85.11%
CHEMBL4208 P20618 Proteasome component C5 90.24% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.56% 96.09%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.62% 96.37%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.83% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.53% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.28% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.29% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.66% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.03% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.92% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.47% 95.64%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.44% 92.62%

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 14126728
LOTUS LTS0074504
wikiData Q104195797