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Dihydroergolide

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 64ec2814-97bc-4328-baed-b73fd2a9b170
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones
IUPAC Name [(1R,3aS,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-9-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H24O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8-9,11-12,14-15H,5-7H2,1-4H3/t8-,9-,11+,12+,14-,15+,17+/m1/s1
InChI Key SLDGZDXXRTZQAQ-WUYYVTOLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H24O5
Molecular Weight 308.40 g/mol
Exact Mass 308.16237386 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 2.10

Synonyms

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((1R,3aS,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno(6,5-b)furan-9-yl) acetate
[(1R,3aS,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-9-yl] acetate
RefChem:133804
CHEMBL1912045

2D Structure

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2D Structure of Dihydroergolide

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.33% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.41% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.46% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.33% 92.94%
CHEMBL2996 Q05655 Protein kinase C delta 88.32% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 88.14% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.88% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.59% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.32% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.08% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.86% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.58% 93.04%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.06% 94.80%

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 57403344
LOTUS LTS0076444
wikiData Q105255221