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Ganoleucoin U

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 ab1904fd-7a14-40bf-a3b0-699770d8bb22
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (E,4S,6R)-6-[(4S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42O10/c1-15(10-18(35)11-16(2)28(40)41)19-12-23(38)32(7)24-20(36)13-21-29(4,9-8-22(37)30(21,5)14-33)25(24)26(39)27(31(19,32)6)42-17(3)34/h11,15,18-19,21,27,33,35H,8-10,12-14H2,1-7H3,(H,40,41)/b16-11+/t15-,18+,19-,21-,27-,29+,30-,31+,32+/m1/s1
InChI Key OKSZMXGJWFDGLW-XRQJCLDNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42O10
Molecular Weight 586.70 g/mol
Exact Mass 586.27779753 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 1.90

Synonyms

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(E,4S,6R)-6-[(4S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid
(2E,4S,6R)-6-((2S,6S,7R,11R,14R,15R,16S)-16-(Acetyloxy)-6-(hydroxymethyl)-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-4-hydroxy-2-methylhept-2-enoate
(2E,4S,6R)-6-[(2S,6S,7R,11R,14R,15R,16S)-16-(Acetyloxy)-6-(hydroxymethyl)-2,6,11,15-tetramethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-4-hydroxy-2-methylhept-2-enoate
(E,4S,6R)-6-((4S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta(a)phenanthren-17-yl)-4-hydroxy-2-methylhept-2-enoic acid
RefChem:142548
CHEBI:218104

2D Structure

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2D Structure of Ganoleucoin U

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 98.83% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.99% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.70% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.71% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.35% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.79% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 89.80% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.94% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 88.55% 94.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.93% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.66% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 84.97% 98.03%
CHEMBL221 P23219 Cyclooxygenase-1 84.83% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.63% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.59% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 82.07% 93.31%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.37% 80.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.16% 97.09%

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 146684401
LOTUS LTS0070518
wikiData Q105193743