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Methyl Ganoderenate A

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 6d0c1ee0-9164-4365-a681-4420a9d0cedc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (E)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoate
SMILES (Canonical) CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)OC
SMILES (Isomeric) CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)OC
InChI InChI=1S/C31H44O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h11,17,19-20,22,24,33,36H,9-10,12-15H2,1-8H3/b16-11+/t17?,19-,20+,22+,24+,29+,30-,31+/m1/s1
InChI Key VLILOXNRSPUUFE-KZEAGTKASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H44O7
Molecular Weight 528.70 g/mol
Exact Mass 528.30870374 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.70

Synonyms

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methyl (E)-6-((5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-4-oxohept-5-enoate
methyl (E)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoate
RefChem:157877
CHEMBL1922173
BDBM50359039
GANODERENIC ACID A METHYL ESTER
H50762
1351347-98-2

2D Structure

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2D Structure of Methyl Ganoderenate A

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.05% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.26% 96.09%
CHEMBL240 Q12809 HERG 94.79% 89.76%
CHEMBL2581 P07339 Cathepsin D 93.30% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 92.78% 91.19%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.00% 85.30%
CHEMBL5028 O14672 ADAM10 88.40% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 88.24% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.12% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 87.15% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.63% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.22% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.54% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.33% 94.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.30% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.85% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.64% 90.93%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.50% 97.21%
CHEMBL299 P17252 Protein kinase C alpha 82.47% 98.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.90% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.80% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.67% 90.71%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.67% 88.84%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.31% 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 57395022
LOTUS LTS0043605
wikiData Q105288429