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Selvamicin

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 22b6750a-1470-470e-b16e-da1ca32c9798
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,3S,5R,6R,15E,17E,19E,21E,23E,27S,28S,29S)-11-ethyl-1,3,5,6,28,29-hexahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaen-9-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H76O18/c1-8-35-27(3)43(64-39-23-34(51)44(59-7)29(5)60-39)26(2)17-15-13-11-9-10-12-14-16-18-31(62-45-42(56)41(55)40(54)28(4)61-45)22-37-46(6,57)36(52)25-47(58,65-37)24-30(48)21-33(50)32(49)19-20-38(53)63-35/h9-18,26-37,39-45,48-52,54-58H,8,19-25H2,1-7H3/b10-9+,13-11+,14-12+,17-15+,18-16+/t26?,27?,28-,29+,30+,31?,32-,33-,34-,35?,36+,37+,39+,40-,41+,42+,43?,44+,45+,46+,47-/m1/s1
InChI Key OCINEXWUTLUUBF-VRHNVQFVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O18
Molecular Weight 929.10 g/mol
Exact Mass 928.50316557 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 1.90

Synonyms

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SCHEMBL21153357

2D Structure

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2D Structure of Selvamicin

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 98.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.78% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.10% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.72% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.97% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.38% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.29% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.47% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.79% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.13% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.49% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.42% 99.23%
CHEMBL204 P00734 Thrombin 88.19% 96.01%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.67% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.24% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.63% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.64% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.12% 92.94%
CHEMBL1871 P10275 Androgen Receptor 83.77% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.79% 97.14%

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 139308490
LOTUS LTS0137821
wikiData Q105189395