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Pericoannosin A

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 e339f387-0bca-4283-8a74-2850aae0887d
Taxonomy Organoheterocyclic compounds > Benzopyrans
IUPAC Name (3S,5S)-3-[(1S,3R,4aR,8aS)-1-[(E)-but-2-en-2-yl]-3-hydroxy-7-methyl-1,4,4a,5,8,8a-hexahydroisochromen-3-yl]-5-(2-methylpropyl)pyrrolidin-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H35NO3/c1-6-15(5)20-18-10-14(4)7-8-16(18)12-22(25,26-20)19-11-17(9-13(2)3)23-21(19)24/h6-7,13,16-20,25H,8-12H2,1-5H3,(H,23,24)/b15-6+/t16-,17+,18+,19-,20-,22-/m1/s1
InChI Key ZQVUGTNCXDEQJP-JFCTZHMUSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C22H35NO3
Molecular Weight 361.50 g/mol
Exact Mass 361.26169398 g/mol
Topological Polar Surface Area (TPSA) 58.60 Ų
XlogP 3.80

Synonyms

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(3S,5S)-3-((1S,3R,4aR,8aS)-1-((E)-but-2-en-2-yl)-3-hydroxy-7-methyl-1,4,4a,5,8,8a-hexahydroisochromen-3-yl)-5-(2-methylpropyl)pyrrolidin-2-one
(3S,5S)-3-[(1S,3R,4aR,8aS)-1-[(E)-but-2-en-2-yl]-3-hydroxy-7-methyl-1,4,4a,5,8,8a-hexahydroisochromen-3-yl]-5-(2-methylpropyl)pyrrolidin-2-one
RefChem:171734
CHEBI:219238

2D Structure

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2D Structure of Pericoannosin A

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 97.65% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.54% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.36% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.17% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.37% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.40% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.19% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.18% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.89% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.18% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 89.14% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 88.80% 97.79%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.52% 97.21%
CHEMBL1937 Q92769 Histone deacetylase 2 87.55% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.71% 88.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.66% 93.56%
CHEMBL4208 P20618 Proteasome component C5 86.23% 90.00%
CHEMBL299 P17252 Protein kinase C alpha 84.58% 98.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.17% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.27% 85.11%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.60% 83.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.94% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.30% 99.23%

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 122208022
LOTUS LTS0040589
wikiData Q105381790