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isospiculoic acid 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 0361849c-1eda-4399-a1d2-9a5b63807f81
Taxonomy Benzenoids > Benzene and substituted derivatives > Styrenes
IUPAC Name (1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
SMILES (Canonical) CCC1C2C(C(C1=O)C)C(C(C=C2CC)(CC)C=CC3=CC=CC=C3)(CC)C(=O)O
SMILES (Isomeric) CC[C@@H]1[C@@H]2[C@@H]([C@H](C1=O)C)[C@]([C@](C=C2CC)(CC)/C=C/C3=CC=CC=C3)(CC)C(=O)O
InChI InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-18(5)24(28)21(7-2)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30)/b16-15+/t18-,21-,22-,23-,26-,27-/m1/s1
InChI Key IJBZGABOCOJLTC-DLBIIVFHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H36O3
Molecular Weight 408.60 g/mol
Exact Mass 408.26644501 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 6.20

Synonyms

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(1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-((E)-2-phenylethenyl)-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
(1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
Iso-spiculoic acid a
RefChem:149977
852043-32-4
CHEMBL518609

2D Structure

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2D Structure of isospiculoic acid 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
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.65% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 95.60% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.85% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.76% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.65% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.21% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.43% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.17% 99.23%
CHEMBL5028 O14672 ADAM10 82.56% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.54% 95.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11452571
LOTUS LTS0125358
wikiData Q105113879