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Dalestone 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 091401ac-9dab-41f9-a982-55ec8ac29571
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one
SMILES (Canonical) CC(CCCCCCCCC1(C(C(=CC1=O)OC)CO)O)O
SMILES (Isomeric) C[C@H](CCCCCCCC[C@]1([C@@H](C(=CC1=O)OC)CO)O)O
InChI InChI=1S/C17H30O5/c1-13(19)9-7-5-3-4-6-8-10-17(21)14(12-18)15(22-2)11-16(17)20/h11,13-14,18-19,21H,3-10,12H2,1-2H3/t13-,14-,17-/m1/s1
InChI Key PRAWUGHUUSVULS-CKEIUWERSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H30O5
Molecular Weight 314.40 g/mol
Exact Mass 314.20932405 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 2.50

Synonyms

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RefChem:130814
CHEBI:212398
(4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one

2D Structure

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2D Structure of Dalestone 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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.22% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.11% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 94.67% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.38% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.16% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 86.61% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.95% 97.29%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.74% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.61% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.08% 86.92%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.84% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.43% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.39% 90.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.04% 93.99%

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 146683615
LOTUS LTS0130666
wikiData Q105213587