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Adhyperforin

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 7adb4051-6a73-41a7-b724-a620d287c123
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name (1R,5R,7S,8R)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILES (Canonical) CCC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C
SMILES (Isomeric) CCC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C
InChI InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3/t27?,28-,34+,35+,36-/m0/s1
InChI Key MGKCAFQXBAFOSW-ACJQSPJVSA-N
Popularity 15 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O4
Molecular Weight 550.80 g/mol
Exact Mass 550.40221020 g/mol
Topological Polar Surface Area (TPSA) 71.40 Ų
XlogP 10.00

Synonyms

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CHEMBL536352
EC9K3C78V8
(1R,5S,6R,7S)-4-Hydroxy-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxobutyl)-6-(4-methyl-3-penten-1-yl)bicyclo(3.3.1)non-3-ene-2,9-dione
Bicyclo(3.3.1)non-3-ene-2,9-dione, 4-hydroxy-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxobutyl)-6-(4-methyl-3-penten-1-yl)-, (1R,5S,6R,7S)-
143183-63-5
UNII-EC9K3C78V8
SCHEMBL878771
CHEMBL3581583
BDBM50193394
BICYCLO(3.3.1)NON-3-ENE-2,9-DIONE, 4-HYDROXY-6-METHYL-1,3,7-TRIS(3-METHYL-2-BUTENYL)-5-(2-METHYL-1-OXOBUTYL)-6-(4-METHYL-3-PENTENYL)-, (1R-(1.ALPHA.,5.ALPHA.,6.BETA.,7.ALPHA.))-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Adhyperforin

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 98.01% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.88% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.68% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 94.71% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.50% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 92.45% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.03% 97.25%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.15% 95.69%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.04% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.44% 97.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.23% 83.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.39% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.79% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 81.37% 94.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.75% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.38% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.25% 90.71%

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.
Hypericum henryi

Cross-Links

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PubChem 44427225
LOTUS LTS0083491
wikiData Q105163370