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(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,26R,27S)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-methyl-7,11-dioxo-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxamide

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 34e6808e-d2e6-492e-b64f-7c5ecbf5044f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,26R,27S)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-methyl-7,11-dioxo-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H58N2O13/c1-4-26-27(42)17-23(40)14-12-15-24(41)19-37(48)20-28(43)30(34(39)46)29(52-37)18-25(51-36-33(45)31(38)32(44)22(3)50-36)16-11-9-7-5-6-8-10-13-21(2)49-35(26)47/h5-11,16,21-22,24-33,36,41-45,48H,4,12-15,17-20,38H2,1-3H3,(H2,39,46)/b6-5+,9-7+,10-8+,16-11+/t21-,22-,24+,25+,26+,27-,28+,29?,30-,31+,32-,33+,36+,37-/m1/s1
InChI Key ZTXWJPXJRYDAIH-FFXVRPFYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58N2O13
Molecular Weight 738.90 g/mol
Exact Mass 738.39388991 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,26R,27S)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-13-methyl-7,11-dioxo-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxamide

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.24% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.48% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.46% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.49% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.31% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.55% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.68% 92.94%
CHEMBL2581 P07339 Cathepsin D 91.15% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.07% 91.07%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.93% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.89% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.61% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.37% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.56% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.28% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.51% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.45% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.84% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.12% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 80.02% 94.73%

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 163186092
LOTUS LTS0224764
wikiData Q105383340