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Ganodermalactone R

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 24b1d59e-9e5b-4128-b544-5cc88bfd8267
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name [(5R,10R,13R,14R,17R)-4,4,13,14-tetramethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
SMILES (Canonical) CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(=O)C5(C)C)COC(=O)C)C)C
SMILES (Isomeric) CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)COC(=O)C)C)C
InChI InChI=1S/C32H46O5/c1-19-8-10-25(37-28(19)35)20(2)22-12-15-31(7)23-9-11-26-29(4,5)27(34)14-17-32(26,18-36-21(3)33)24(23)13-16-30(22,31)6/h8,20,22,25-26H,9-18H2,1-7H3/t20-,22+,25-,26-,30+,31-,32-/m0/s1
InChI Key JLDSFXNHQDGIKF-UANBTYQASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H46O5
Molecular Weight 510.70 g/mol
Exact Mass 510.33452456 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 6.30

Synonyms

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[(5R,10R,13R,14R,17R)-4,4,13,14-tetramethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
((2R,7R,11R,14R,15R)-6,6,11,15-Tetramethyl-14-((1S)-1-((2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-5-oxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-2-yl)methyl acetic acid
((5R,10R,13R,14R,17R)-4,4,13,14-tetramethyl-17-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-10-yl)methyl acetate
[(2R,7R,11R,14R,15R)-6,6,11,15-Tetramethyl-14-[(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-2-yl]methyl acetic acid
RefChem:142508
CHEMBL4474356
CHEBI:223576

2D Structure

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2D Structure of Ganodermalactone R

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 96.31% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.83% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.74% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 93.18% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.82% 97.25%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 89.47% 91.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.60% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.09% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.52% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.84% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.62% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.49% 94.45%
CHEMBL5028 O14672 ADAM10 84.99% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.82% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 83.96% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.94% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.61% 82.69%

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 145720880
LOTUS LTS0131742
wikiData Q105130659