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Ganoderal B

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 48f7d013-834d-4cf6-b37d-caa5392e0bd8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (E)-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal
SMILES (Canonical) CC(CCC=C(C)C=O)C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
SMILES (Isomeric) CC(CC/C=C(\C)/C=O)C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
InChI InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,23-24,32H,8,10-17H2,1-7H3/b19-9+
InChI Key ALBRPHJUQRKZLQ-DJKKODMXSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O3
Molecular Weight 454.70 g/mol
Exact Mass 454.34469533 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 5.90

Synonyms

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(+)-Ganoderal B
CHEBI:172033
(E)-6-(7-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal

2D Structure

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2D Structure of Ganoderal B

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
CHEMBL2581 P07339 Cathepsin D 95.78% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.71% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.68% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 89.56% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.37% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.97% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.88% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.89% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.78% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.81% 90.71%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.61% 96.03%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.05% 95.69%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.40% 91.71%
CHEMBL340 P08684 Cytochrome P450 3A4 83.16% 91.19%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.25% 94.78%
CHEMBL226 P30542 Adenosine A1 receptor 81.62% 95.93%
CHEMBL1902 P62942 FK506-binding protein 1A 81.05% 97.05%
CHEMBL325 Q13547 Histone deacetylase 1 80.76% 95.92%

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 14015440
LOTUS LTS0072591
wikiData Q104913994