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Cochliospicin 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 c41f9374-9aca-4109-854f-5a8501abaab0
Taxonomy Organoheterocyclic compounds > Benzopyrans
IUPAC Name (3R,3'R,4R,6S,7R)-7-ethyl-3'-hydroxy-3,4,7-trimethylspiro[3,4-dihydro-1H-isochromene-6,5'-oxolane]-2',5,8-trione
SMILES (Canonical) CCC1(C(=O)C2=C(C(C(OC2)C)C)C(=O)C13CC(C(=O)O3)O)C
SMILES (Isomeric) CC[C@]1(C(=O)C2=C([C@H]([C@H](OC2)C)C)C(=O)[C@]13C[C@H](C(=O)O3)O)C
InChI InChI=1S/C17H22O6/c1-5-16(4)13(19)10-7-22-9(3)8(2)12(10)14(20)17(16)6-11(18)15(21)23-17/h8-9,11,18H,5-7H2,1-4H3/t8-,9+,11+,16-,17+/m0/s1
InChI Key YXBCBQJJLPBBMD-IWFFIOHPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H22O6
Molecular Weight 322.40 g/mol
Exact Mass 322.14163842 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 0.80

Synonyms

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(3R,3'R,4R,6S,7R)-7-ethyl-3'-hydroxy-3,4,7-trimethylspiro[3,4-dihydro-1H-isochromene-6,5'-oxolane]-2',5,8-trione
(3R,3'R,4R,6S,7R)-7-ethyl-3'-hydroxy-3,4,7-trimethylspiro(3,4-dihydro-1H-isochromene-6,5'-oxolane)-2',5,8-trione
RefChem:127369
187944-32-7
CHEBI:215848

2D Structure

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2D Structure of Cochliospicin 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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.23% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.14% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.74% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.38% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.28% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.87% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.83% 96.38%
CHEMBL2581 P07339 Cathepsin D 86.75% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.22% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.47% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.94% 90.17%
CHEMBL1871 P10275 Androgen Receptor 80.36% 96.43%

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 10567832
LOTUS LTS0123815
wikiData Q77563444