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dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,25-dimethoxy-4,20,35,41-tetraoxo-5,21-dioxa-13,29,36,42-tetrazaundecacyclo[20.10.6.66,17.01,36.03,30.06,14.07,12.014,19.022,30.023,28.017,42]tetratetraconta-7(12),8,10,23(28),24,26,33,39-octaene-13,29-dicarboxylate

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 9b94739f-2e8e-4f3d-ac21-3f15c4c71205
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxylic acids
IUPAC Name dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,25-dimethoxy-4,20,35,41-tetraoxo-5,21-dioxa-13,29,36,42-tetrazaundecacyclo[20.10.6.66,17.01,36.03,30.06,14.07,12.014,19.022,30.023,28.017,42]tetratetraconta-7(12),8,10,23(28),24,26,33,39-octaene-13,29-dicarboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H44N4O12/c1-55-25-5-7-31-27(21-25)43-17-19-45-33(49)9-11-39(45)13-15-41(43,47(31)37(53)57-3)29(23-39)36(52)60-44-18-20-46-34(50)10-12-40(46)14-16-42(44,30(24-40)35(51)59-43)48(38(54)58-4)32-8-6-26(56-2)22-28(32)44/h5-12,21-22,29-30H,13-20,23-24H2,1-4H3/t29-,30-,39+,40+,41+,42+,43+,44+/m0/s1
InChI Key UTJFFMVUGYBKNI-HRZCGUKCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H44N4O12
Molecular Weight 820.80 g/mol
Exact Mass 820.29557285 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,25-dimethoxy-4,20,35,41-tetraoxo-5,21-dioxa-13,29,36,42-tetrazaundecacyclo[20.10.6.66,17.01,36.03,30.06,14.07,12.014,19.022,30.023,28.017,42]tetratetraconta-7(12),8,10,23(28),24,26,33,39-octaene-13,29-dicarboxylate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.85% 91.11%
CHEMBL4208 P20618 Proteasome component C5 96.21% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.77% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.34% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.52% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.90% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.19% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.76% 91.07%
CHEMBL2581 P07339 Cathepsin D 88.65% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.35% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.93% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.21% 97.14%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 85.64% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.33% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.03% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.78% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.27% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.77% 99.23%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.38% 89.05%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.12% 92.67%

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.
Kopsia tenuis

Cross-Links

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PubChem 163077012
LOTUS LTS0129168
wikiData Q105278828