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Mycaloside D

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 b75690e4-208b-4543-8933-7953937f5e8a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(2R,3R,4R,5R,6R)-6-[[(3S,4R,8R,9S,10R,13R,14S,15S,17R)-4,15-dihydroxy-17-[(E,2S,5S)-1-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3S,4R,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H86O24/c1-21(2)22(3)7-8-24(16-54)28-15-29(58)35-25-9-10-27-36(60)31(12-14-52(27,5)26(25)11-13-53(28,35)6)71-51-44(68)47(46(34(74-51)20-69-23(4)57)76-50-42(66)40(64)38(62)33(18-56)73-50)77-48-43(67)45(30(59)19-70-48)75-49-41(65)39(63)37(61)32(17-55)72-49/h7-8,10,21-22,24-26,28-51,54-56,58-68H,9,11-20H2,1-6H3/b8-7+/t22-,24-,25-,26+,28-,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43+,44-,45-,46-,47-,48+,49+,50+,51-,52-,53-/m1/s1
InChI Key JCSQARUNVMBPQH-NWLJNKFFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86O24
Molecular Weight 1107.20 g/mol
Exact Mass 1106.55090361 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -1.90

Synonyms

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(-)-Mycaloside D

2D Structure

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2D Structure of Mycaloside D

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.97% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.02% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.98% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.67% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.35% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.18% 96.61%
CHEMBL2581 P07339 Cathepsin D 94.01% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.88% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.82% 95.50%
CHEMBL5028 O14672 ADAM10 87.35% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.12% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.98% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.71% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.29% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.01% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.99% 94.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.99% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.86% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.51% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.22% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 82.14% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.00% 91.07%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.95% 94.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.67% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.65% 94.23%
CHEMBL5255 O00206 Toll-like receptor 4 80.50% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.30% 91.19%

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 163104531
LOTUS LTS0086684
wikiData Q105125071