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Neopestalotin B

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 43f293d0-52a0-447b-834e-43cf9379793b
Taxonomy Organoheterocyclic compounds > Pyrrolines
IUPAC Name [(2S,4aR,5S,6R,8aS)-5-[(5Z)-5-ethylidene-4-hydroxy-2-oxopyrrole-3-carbonyl]-5,7-dimethyl-6-[(E)-prop-1-enyl]-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H33NO5/c1-6-8-18-14(3)11-17-12-16(13-31-15(4)27)9-10-19(17)25(18,5)23(29)21-22(28)20(7-2)26-24(21)30/h6-8,11,16-19,28H,9-10,12-13H2,1-5H3,(H,26,30)/b8-6+,20-7-/t16-,17+,18+,19+,25+/m0/s1
InChI Key FZMNHTGGVSHQIJ-PDDBDNDYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H33NO5
Molecular Weight 427.50 g/mol
Exact Mass 427.23587315 g/mol
Topological Polar Surface Area (TPSA) 92.70 Ų
XlogP 3.80

Synonyms

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[(2S,4aR,5S,6R,8aS)-5-[(5Z)-5-ethylidene-4-hydroxy-2-oxopyrrole-3-carbonyl]-5,7-dimethyl-6-[(E)-prop-1-enyl]-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate
((2S,4AR,5S,6R,8as)-5-((2Z)-2-ethylidene-3,5-dihydroxy-2H-pyrrole-4-carbonyl)-5,7-dimethyl-6-((1E)-prop-1-en-1-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)methyl acetic acid
((2S,4aR,5S,6R,8aS)-5-((5Z)-5-ethylidene-4-hydroxy-2-oxopyrrole-3-carbonyl)-5,7-dimethyl-6-((E)-prop-1-enyl)-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-2-yl)methyl acetate
[(2S,4AR,5S,6R,8as)-5-[(2Z)-2-ethylidene-3,5-dihydroxy-2H-pyrrole-4-carbonyl]-5,7-dimethyl-6-[(1E)-prop-1-en-1-yl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]methyl acetic acid
RefChem:165347
CHEBI:200010

2D Structure

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2D Structure of Neopestalotin B

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 98.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.20% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.57% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.78% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.20% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.55% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.37% 97.28%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.66% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.28% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.01% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 83.77% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.54% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.49% 96.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.81% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.38% 86.33%
CHEMBL1871 P10275 Androgen Receptor 81.84% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.30% 94.45%
CHEMBL228 P31645 Serotonin transporter 81.15% 95.51%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.05% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.27% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.20% 95.64%

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 139583888
LOTUS LTS0119428
wikiData Q75068846