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Asperdiazapinone F

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 55225ee0-ed84-44ae-9979-8c6493c11237
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name (3S,6R)-3-[[6-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-(3-methylbut-2-enyl)-1,3,4,6,7,8-hexahydro-1,4-benzodiazepine-2,5,9-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H33N3O4/c1-15(2)5-7-17-8-11-23(33)26-24(17)28(35)30-21(27(34)31-26)13-18-14-29-25-19(18)10-12-22(32)20(25)9-6-16(3)4/h5-6,10,12,14,17,21,29,32H,7-9,11,13H2,1-4H3,(H,30,35)(H,31,34)/t17-,21-/m0/s1
InChI Key NGQHQXSBYFBPOA-UWJYYQICSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H33N3O4
Molecular Weight 475.60 g/mol
Exact Mass 475.24710654 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 4.50

Synonyms

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(3S,6R)-3-[[6-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-(3-methylbut-2-enyl)-1,3,4,6,7,8-hexahydro-1,4-benzodiazepine-2,5,9-trione
(3S,6R)-3-((6-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl)methyl)-6-(3-methylbut-2-enyl)-1,3,4,6,7,8-hexahydro-1,4-benzodiazepine-2,5,9-trione
RefChem:114743
CHEBI:209314

2D Structure

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2D Structure of Asperdiazapinone F

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 99.65% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.07% 83.82%
CHEMBL1951 P21397 Monoamine oxidase A 98.23% 91.49%
CHEMBL1937 Q92769 Histone deacetylase 2 97.89% 94.75%
CHEMBL2581 P07339 Cathepsin D 96.27% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.24% 95.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.90% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.54% 90.08%
CHEMBL240 Q12809 HERG 92.33% 89.76%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.19% 88.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.47% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.43% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.86% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.80% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.47% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.45% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.16% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.83% 93.03%
CHEMBL1829 O15379 Histone deacetylase 3 87.05% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.56% 96.09%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.72% 91.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.64% 97.64%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.51% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.20% 89.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.02% 83.10%
CHEMBL255 P29275 Adenosine A2b receptor 81.96% 98.59%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.52% 93.40%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.34% 96.39%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.07% 97.50%
CHEMBL2535 P11166 Glucose transporter 80.38% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.01% 86.33%

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 102228313
LOTUS LTS0025474
wikiData Q77490725