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N-{11-[13-Hydroxy-19-methoxy-8,18-dimethyl-11,17-dioxo-10-oxa-1(2,4),2,3(4,2)-tri([1,3]oxazola)cyclononadecaphane-4,15-dien-9-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl}-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 13f95306-2444-4118-8d42-c6ebd32d3e17
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name N-[11-(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),8,13,24,26(29)-octaen-20-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H60N4O12/c1-27-13-9-10-17-40-45-33(24-57-40)43-47-34(25-59-43)44-46-32(23-58-44)42(56-8)30(4)35(51)15-11-14-31(50)21-41(53)60-39(27)22-38(55-7)28(2)18-19-36(52)29(3)37(54-6)16-12-20-48(5)26-49/h10-12,15,17,20,23-31,37-39,42,50H,9,13-14,16,18-19,21-22H2,1-8H3
InChI Key PHNAXDMXCYGYGB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H60N4O12
Molecular Weight 837.00 g/mol
Exact Mass 836.42077336 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 4.30

Synonyms

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DTXSID00893499
N-[11-(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),8,13,24,26(29)-octaen-20-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide

2D Structure

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2D Structure of N-{11-[13-Hydroxy-19-methoxy-8,18-dimethyl-11,17-dioxo-10-oxa-1(2,4),2,3(4,2)-tri([1,3]oxazola)cyclononadecaphane-4,15-dien-9-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl}-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
CHEMBL2581 P07339 Cathepsin D 97.11% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 96.91% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.02% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.78% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.69% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.35% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.21% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.68% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.01% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.56% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 87.68% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.74% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.54% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 84.61% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.39% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.33% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.29% 95.89%
CHEMBL4015 P41597 C-C chemokine receptor type 2 81.81% 98.57%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.14% 96.90%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.65% 96.21%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.48% 97.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.03% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 80.02% 92.50%

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 188729
LOTUS LTS0238397
wikiData Q81982591