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Ganoleucoin 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 f43d1738-cfb1-429c-8ae4-fe57fc4aadd0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,6R)-6-[(4R,5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H44O8/c1-15(9-17(32)10-16(2)26(37)38)18-11-23(36)30(6)25-19(33)12-21-27(3,8-7-22(35)28(21,4)14-31)24(25)20(34)13-29(18,30)5/h15-16,18-19,21,23,31,33,36H,7-14H2,1-6H3,(H,37,38)/t15-,16-,18-,19+,21-,23+,27+,28+,29-,30+/m1/s1
InChI Key LULWEHRQZGLNFK-SOPBJWMHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O8
Molecular Weight 532.70 g/mol
Exact Mass 532.30361836 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 1.50

Synonyms

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(2R,6R)-6-[(4R,5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
(2R,6R)-6-((2S,6R,7R,9S,11R,12S,14R,15R)-9,12-Dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-5,17-dioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2-methyl-4-oxoheptanoate
(2R,6R)-6-((4R,5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
(2R,6R)-6-[(2S,6R,7R,9S,11R,12S,14R,15R)-9,12-Dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate
RefChem:142545
orb3141921
CHEBI:215993
TN11521
2230922-02-6

2D Structure

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2D Structure of Ganoleucoin 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
CHEMBL221 P23219 Cyclooxygenase-1 98.60% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.72% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.47% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.26% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 90.87% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 89.09% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.73% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.35% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.50% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.46% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.37% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 84.19% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.16% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.06% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.87% 90.71%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.04% 95.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.33% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.02% 97.09%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.01% 88.84%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.14% 95.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.06% 91.07%
CHEMBL5028 O14672 ADAM10 80.77% 97.50%

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 146684076
LOTUS LTS0104768
wikiData Q105157538