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(9R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,8,10,11a-tetrahydro-5aH-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 a2c21a8a-cb16-4021-ae0f-9b16296a20cd
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (9R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=C(C3C(C(=C2C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)O)O
SMILES (Isomeric) CC[C@]1(CC(C2=C(C3C(C(=C2C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)O)O
InChI InChI=1S/C38H50O16/c1-5-38(48)13-22(27-30(37(38)47)34(46)28-29(33(27)45)32(44)26-17(31(28)43)7-6-8-19(26)40)52-24-11-20(41)36(16(4)50-24)54-25-12-21(42)35(15(3)51-25)53-23-10-9-18(39)14(2)49-23/h6-8,14-16,18,20-25,28-29,35-37,39-42,45-48H,5,9-13H2,1-4H3/t14?,15?,16?,18?,20?,21?,22?,23?,24?,25?,28?,29?,35?,36?,37?,38-/m1/s1
InChI Key HVYUQDMDFYQQRZ-YAAZPECLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H50O16
Molecular Weight 762.80 g/mol
Exact Mass 762.30988550 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP -0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,8,10,11a-tetrahydro-5aH-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 98.50% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.90% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.61% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.91% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.09% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.57% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.39% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 90.78% 91.49%
CHEMBL4530 P00488 Coagulation factor XIII 88.96% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 88.48% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.91% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.26% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.62% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.53% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.35% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.26% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.51% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.45% 95.89%
CHEMBL4208 P20618 Proteasome component C5 83.30% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.84% 95.93%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.83% 83.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.54% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.57% 99.15%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.07% 91.24%

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 163109500
LOTUS LTS0114033
wikiData Q105034511