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Herqueiazole

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 f91c2646-d607-4bff-bc6c-109a124f7974
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (15S,17S)-9,17-dihydroxy-5,11,15,16,16-pentamethyl-14-oxa-4-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-1(19),3(7),5,8,10,12-hexaene-2,18-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H21NO5/c1-8-6-12(24)14-11-7-9(2)23-17(11)18(25)16-15(14)13(8)20-22(27,19(16)26)21(4,5)10(3)28-20/h6-7,10,23-24,27H,1-5H3/t10-,22+/m0/s1
InChI Key IXKZXMJHICVGBA-MLMJSJRWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H21NO5
Molecular Weight 379.40 g/mol
Exact Mass 379.14197277 g/mol
Topological Polar Surface Area (TPSA) 99.60 Ų
XlogP 1.50

Synonyms

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(15S,17S)-9,17-dihydroxy-5,11,15,16,16-pentamethyl-14-oxa-4-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-1(19),3(7),5,8,10,12-hexaene-2,18-dione
(15S,17S)-9,17-dihydroxy-5,11,15,16,16-pentamethyl-14-oxa-4-azapentacyclo(10.6.1.03,7.08,19.013,17)nonadeca-1(19),3(7),5,8,10,12-hexaene-2,18-dione
RefChem:145817
CHEBI:203251

2D Structure

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2D Structure of Herqueiazole

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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.45% 93.40%
CHEMBL4040 P28482 MAP kinase ERK2 96.77% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.49% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 95.62% 94.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.62% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.77% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.65% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.56% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.94% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.58% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.96% 94.80%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.57% 96.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.44% 93.03%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.30% 91.79%
CHEMBL3401 O75469 Pregnane X receptor 88.82% 94.73%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.47% 86.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.57% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.61% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.96% 85.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.27% 94.45%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.64% 85.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.56% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.51% 95.64%
CHEMBL4530 P00488 Coagulation factor XIII 81.45% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.14% 97.09%

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 136218793
LOTUS LTS0092287
wikiData Q77376420