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Curvulide 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 8845b630-cf69-4a95-b697-735004d23921
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
IUPAC Name (6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one
SMILES (Canonical) CC1CCC(C2C(O2)C=CC(=O)O1)O
SMILES (Isomeric) C[C@@H]1CCC(C2C(O2)C=CC(=O)O1)O
InChI InChI=1S/C10H14O4/c1-6-2-3-7(11)10-8(14-10)4-5-9(12)13-6/h4-8,10-11H,2-3H2,1H3/t6-,7?,8?,10?/m1/s1
InChI Key HTBJFEKXOKTOLI-ACUKJOMKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C10H14O4
Molecular Weight 198.22 g/mol
Exact Mass 198.08920892 g/mol
Topological Polar Surface Area (TPSA) 59.10 Ų
XlogP 0.50

Synonyms

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(1S,2Z,6R,10S)-9-hydroxy-6-methyl-5,11-dioxabicyclo(8.1.0)undec-2-en-4-one
(1S,2Z,6R,10S)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one
RefChem:128949
1058150-14-3
CHEBI:213137
(6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one

2D Structure

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2D Structure of Curvulide 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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.34% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.34% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.81% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 89.07% 83.82%
CHEMBL2581 P07339 Cathepsin D 86.02% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.02% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.73% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.95% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.28% 99.23%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.35% 86.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.22% 100.00%

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 139587183
LOTUS LTS0080441
wikiData Q77559764