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Pyrrospirone 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 95fda50d-0f83-4ebf-ab35-8cf60383d94d
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name (1S,3S,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H39NO5/c1-15-9-16(2)25-26-23-22-20(10-17(3)24(23)29(25,4)11-15)21(33)13-30(27(22)34)14-31(36,32-28(30)35)12-18-5-7-19(37-26)8-6-18/h5-8,10,15-16,20-26,33,36H,9,11-14H2,1-4H3,(H,32,35)/t15-,16+,20-,21+,22+,23-,24-,25+,26+,29+,30+,31-/m1/s1
InChI Key HECJLRHOFZNKOS-ZAYAPDTBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H39NO5
Molecular Weight 505.60 g/mol
Exact Mass 505.28282334 g/mol
Topological Polar Surface Area (TPSA) 95.90 Ų
XlogP 4.10

Synonyms

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(1S,3S,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione
(1S,3S,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo(12.9.3.216,19.11,21.04,25.07,26.08,13)nonacosa-5,16,18,28-tetraene-23,24-dione
RefChem:177961
CHEMBL502235
CHEBI:211220

2D Structure

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2D Structure of Pyrrospirone 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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.53% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.41% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.45% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.19% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.38% 95.56%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 90.64% 86.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.04% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.73% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.57% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.60% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.59% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 88.09% 94.75%
CHEMBL4208 P20618 Proteasome component C5 86.61% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.88% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.48% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.16% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 81.00% 97.79%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.17% 85.30%

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 25168573
LOTUS LTS0165968
wikiData Q77493024