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7,10-bis[[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-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 352508ab-aaf0-4f14-85b7-a0d6280c2d68
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 7,10-bis[[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H88N2O24/c1-12-60(74)22-37(81-38-16-30(61(8)9)55(25(4)77-38)82-42-20-35(66)57(27(6)79-42)84-40-18-33(64)49(68)23(2)75-40)45-48(54(73)46-47(53(45)72)52(71)44-29(51(46)70)14-13-15-32(44)63)59(60)86-39-17-31(62(10)11)56(26(5)78-39)83-43-21-36(67)58(28(7)80-43)85-41-19-34(65)50(69)24(3)76-41/h13-15,23-28,30-31,33-43,49-50,55-59,63-69,72-74H,12,16-22H2,1-11H3
InChI Key FOQOXAXHBSEOEQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H88N2O24
Molecular Weight 1221.30 g/mol
Exact Mass 1220.57270168 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP 2.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,10-bis[[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-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 99.12% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.89% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.00% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.89% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.97% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.90% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.88% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.79% 94.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.06% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 89.63% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.45% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.13% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.85% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.06% 85.11%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.75% 97.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.25% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 84.79% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.47% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.75% 90.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.70% 83.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.44% 96.37%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.38% 96.67%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.69% 88.00%

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 85077974
LOTUS LTS0125497
wikiData Q104998896