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Puniceloid 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 21aa65d4-60d6-4157-b0ad-f8c1f7093f26
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
IUPAC Name (1S,4R)-1-benzyl-10-hydroxy-1-methoxy-4-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
SMILES (Canonical) CC1C(=O)NC(C2=NC3=C(C=CC=C3O)C(=O)N12)(CC4=CC=CC=C4)OC
SMILES (Isomeric) C[C@@H]1C(=O)N[C@@](C2=NC3=C(C=CC=C3O)C(=O)N12)(CC4=CC=CC=C4)OC
InChI InChI=1S/C20H19N3O4/c1-12-17(25)22-20(27-2,11-13-7-4-3-5-8-13)19-21-16-14(18(26)23(12)19)9-6-10-15(16)24/h3-10,12,24H,11H2,1-2H3,(H,22,25)/t12-,20+/m1/s1
InChI Key BFZLJEPIUQRETA-ODXCJYRJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H19N3O4
Molecular Weight 365.40 g/mol
Exact Mass 365.13755610 g/mol
Topological Polar Surface Area (TPSA) 91.20 Ų
XlogP 1.80

Synonyms

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(1S,4R)-1-benzyl-10-hydroxy-1-methoxy-4-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
(1S,4R)-1-benzyl-10-hydroxy-1-methoxy-4-methyl-2,4-dihydropyrazino(2,1-b)quinazoline-3,6-dione
RefChem:177269
CHEMBL4519387
CHEBI:223959
BDBM50524071

2D Structure

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2D Structure of Puniceloid 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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.93% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.71% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.23% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.53% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.05% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.31% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 89.96% 94.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.40% 99.15%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.44% 92.67%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.56% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.01% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 83.98% 94.73%
CHEMBL2535 P11166 Glucose transporter 81.55% 98.75%

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 145720953
LOTUS LTS0214953
wikiData Q105030438