PlantaeDB Logo
Login Sign-up

Chaetomugilin 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

Top
Internal ID 9d6609ad-c2d3-4e41-a9bf-9e6e0bcfbefd
Taxonomy Organoheterocyclic compounds > Azaphilones
IUPAC Name (7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H21ClO5/c1-8(9(2)18)4-5-10-6-11-12(7-22-10)14(19)16(3,21)15(20)13(11)17/h4-6,8-9,12,14,18-19,21H,7H2,1-3H3/b5-4+/t8-,9-,12+,14-,16+/m0/s1
InChI Key HYQLBUHERBRGKE-HKOMCDGQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H21ClO5
Molecular Weight 328.79 g/mol
Exact Mass 328.1077515 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 1.00

Synonyms

Top
(7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-[(E,3S,4S)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one
(7R,8S,8aS)-5-chloro-7,8-dihydroxy-3-((E,3S,4S)-4-hydroxy-3-methylpent-1-enyl)-7-methyl-8,8a-dihydro-1H-isochromen-6-one
RefChem:124931
1319729-87-7
CHEMBL1797231
CHEBI:204663

2D Structure

Top
2D Structure of Chaetomugilin R

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 95.95% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.25% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.48% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.51% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.29% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.42% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.31% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.31% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.57% 96.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.53% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.23% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.01% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.64% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.00% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.98% 96.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.06% 86.00%
CHEMBL3401 O75469 Pregnane X receptor 81.17% 94.73%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.09% 90.24%

Plants that contains it

Top
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

Top
PubChem 53358200
LOTUS LTS0166344
wikiData Q77387352