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(-)-discoipyrrole 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 b2782ff7-ebf4-4bc6-9991-6fa73a7653c4
Taxonomy Phenylpropanoids and polyketides > Stilbenes
IUPAC Name (3aR)-1,2-bis(4-hydroxyphenyl)-3a-(2-methylpropyl)pyrrolo[1,2-a][3,1]benzoxazine-3,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H23NO5/c1-16(2)15-27-25(31)23(17-7-11-19(29)12-8-17)24(18-9-13-20(30)14-10-18)28(27)22-6-4-3-5-21(22)26(32)33-27/h3-14,16,29-30H,15H2,1-2H3/t27-/m1/s1
InChI Key AUCVFNBQPWKHPK-HHHXNRCGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H23NO5
Molecular Weight 441.50 g/mol
Exact Mass 441.15762283 g/mol
Topological Polar Surface Area (TPSA) 87.10 Ų
XlogP 5.60

Synonyms

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(3aR)-1,2-bis(4-hydroxyphenyl)-3a-(2-methylpropyl)pyrrolo[1,2-a][3,1]benzoxazine-3,5-dione
(3aR)-1,2-bis(4-hydroxyphenyl)-3a-(2-methylpropyl)pyrrolo(1,2-a)(3,1)benzoxazine-3,5-dione
RefChem:67803
CHEBI:198283

2D Structure

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2D Structure of (-)-discoipyrrole 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
CHEMBL2581 P07339 Cathepsin D 99.36% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 98.54% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.19% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.35% 85.14%
CHEMBL242 Q92731 Estrogen receptor beta 91.28% 98.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.87% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.71% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.62% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.42% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.00% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.43% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.05% 85.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.69% 93.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.36% 82.69%
CHEMBL3401 O75469 Pregnane X receptor 81.30% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 80.75% 90.17%

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 139583329
LOTUS LTS0217670
wikiData Q75059121