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Sg17-1-4

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 fc49e260-f7eb-4afa-beca-2c4cb82409a4
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name (2S,3S)-2,3-dihydroxy-3-[(3S,5S)-2-hydroxy-2,3-dimethyl-7-oxo-1,4-oxazepan-5-yl]-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H34N2O9/c1-11(2)8-14(17-9-13-6-5-7-16(27)19(13)23(32)34-17)26-22(31)21(30)20(29)15-10-18(28)35-24(4,33)12(3)25-15/h5-7,11-12,14-15,17,20-21,25,27,29-30,33H,8-10H2,1-4H3,(H,26,31)/t12-,14-,15-,17-,20-,21-,24?/m0/s1
InChI Key VWEGLEKHUIRPCH-BGAXJHJKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H34N2O9
Molecular Weight 494.50 g/mol
Exact Mass 494.22643067 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 1.20

Synonyms

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(2S,3S)-2,3-dihydroxy-3-[(3S,5S)-2-hydroxy-2,3-dimethyl-7-oxo-1,4-oxazepan-5-yl]-N-{(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}propanamide
CHEBI:66478
Q27135078
(2S,3S)-2,3-dihydroxy-3-[(3S,5S)-2-hydroxy-2,3-dimethyl-7-oxo-1,4-oxazepan-5-yl]-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]propanamide

2D Structure

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2D Structure of Sg17-1-4

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 99.25% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.23% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.66% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.90% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.54% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.38% 96.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 95.06% 83.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.90% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.83% 93.56%
CHEMBL1951 P21397 Monoamine oxidase A 93.51% 91.49%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.26% 96.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.82% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.53% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.28% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.39% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.24% 89.00%
CHEMBL5028 O14672 ADAM10 85.82% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.53% 93.03%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.02% 94.80%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.97% 98.05%
CHEMBL2996 Q05655 Protein kinase C delta 83.97% 97.79%
CHEMBL3401 O75469 Pregnane X receptor 82.86% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.83% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 82.03% 94.75%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.83% 80.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.63% 90.71%
CHEMBL2535 P11166 Glucose transporter 81.16% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.79% 88.56%
CHEMBL236 P41143 Delta opioid receptor 80.75% 99.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.47% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.32% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.30% 96.21%

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 11620190
LOTUS LTS0133439
wikiData Q27135078