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Aspochalasin P

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 36c77aaa-aa25-4845-9172-d58e60448058
Taxonomy Alkaloids and derivatives > Cytochalasans > Aspochalasins
IUPAC Name (1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h11-13,16-19,22,26H,6-10H2,1-5H3,(H,25,29)/b14-11+/t16-,17+,18+,19-,22+,24-/m1/s1
InChI Key ULCFKAWMNZMXPT-RRRFKTONSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C24H35NO4
Molecular Weight 401.50 g/mol
Exact Mass 401.25660860 g/mol
Topological Polar Surface Area (TPSA) 83.50 Ų
XlogP 2.50

Synonyms

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(1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
(1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo(9.7.0.01,15)octadeca-9,12-diene-2,5,18-trione
(1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
(1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo(9.7.0.01,15)octadeca-9,12-diene-2,5,18-trione
RefChem:115202
CHEBI:221711

2D Structure

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2D Structure of Aspochalasin P

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 98.07% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.07% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.94% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.08% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.75% 90.71%
CHEMBL230 P35354 Cyclooxygenase-2 91.67% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.49% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.51% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.88% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.80% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.35% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.60% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.24% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.08% 94.45%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.75% 86.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.15% 93.99%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.11% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.17% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 83.02% 97.79%
CHEMBL290 Q13370 Phosphodiesterase 3B 82.34% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.32% 92.94%

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.
There are no matching plants.

Cross-Links

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PubChem 44471449
LOTUS LTS0107771
wikiData Q77505935