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N-[(E)-11-[(24Z)-14-amino-16-hydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide

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 cbd01ac6-4272-4a43-83de-e11185da8161
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name N-[(E)-11-[(24Z)-14-amino-16-hydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H63N5O12/c1-26-12-9-10-14-40-46-33(23-58-40)43-48-34(24-60-43)44-47-32(22-59-44)42(57-8)29(4)36(53)19-30(45)18-31(51)20-41(54)61-39(26)21-38(56-7)27(2)15-16-35(52)28(3)37(55-6)13-11-17-49(5)25-50/h10-11,14,17,22-31,37-39,42,51H,9,12-13,15-16,18-21,45H2,1-8H3/b14-10-,17-11+
InChI Key AQYANMZYGIFVDZ-AIXGLBGOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H63N5O12
Molecular Weight 854.00 g/mol
Exact Mass 853.44732246 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 2.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(E)-11-[(24Z)-14-amino-16-hydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide

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 97.75% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.52% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.51% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.72% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.88% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.61% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.62% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.29% 96.77%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.07% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.90% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 87.36% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 86.85% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.45% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.88% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.80% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.16% 95.89%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.10% 87.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.03% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.45% 86.33%
CHEMBL261 P00915 Carbonic anhydrase I 80.83% 96.76%

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 119078193
LOTUS LTS0066358
wikiData Q104917159