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Rimocidin

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 f571fa63-f947-4a03-aa54-a6af9a13c452
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,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-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6+,10-8+,11-9+,18-12+/t23-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34-,35+,38+,39-/m1/s1
InChI Key AWGBZRVEGDNLDZ-JCUCCFEFSA-N
Popularity 29 references in papers

Physical and Chemical Properties

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Molecular Formula C39H61NO14
Molecular Weight 767.90 g/mol
Exact Mass 767.40920562 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP -0.20

Synonyms

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Rimocidine
1393-12-0
72LLC1Q06O
(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,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-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid
UNII-72LLC1Q06O
RIMOCIDIN [MI]
CHEBI:80106
DTXSID601029392
Q27149253
(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-23-[(3-Amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Rimocidin

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 98.51% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.37% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.36% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.91% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.69% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.55% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.40% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.19% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.69% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 90.15% 89.63%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.97% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.75% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.04% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.94% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.01% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.75% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.87% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.81% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.29% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.28% 85.14%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.23% 95.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.35% 92.50%

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 6440843
LOTUS LTS0196086
wikiData Q27149253