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Aspermicrone C

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 5a4fa6c8-122d-4833-afd5-d2c77ab09149
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name (1S,3R)-4,5,5',6,6',7'-hexahydroxy-1-methoxy-7,8'-dimethylspiro[1H-2-benzofuran-3,3'-1H-isochromene]-4'-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H18O10/c1-5-7-4-28-19(17(26)9(7)13(22)15(24)11(5)20)10-8(18(27-3)29-19)6(2)12(21)16(25)14(10)23/h18,20-25H,4H2,1-3H3/t18-,19+/m0/s1
InChI Key QMVOBCWDKWKDII-RBUKOAKNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C19H18O10
Molecular Weight 406.30 g/mol
Exact Mass 406.08999677 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 1.30

Synonyms

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(1S,3R)-4,5,5',6,6',7'-hexahydroxy-1-methoxy-7,8'-dimethylspiro(1H-2-benzofuran-3,3'-1H-isochromene)-4'-one
(1S,3R)-4,5,5',6,6',7'-hexahydroxy-1-methoxy-7,8'-dimethylspiro[1H-2-benzofuran-3,3'-1H-isochromene]-4'-one
RefChem:114968
CHEBI:222566
(1S,3R)-4,5,5',6,6',7'-hexahydroxy-1-methoxy-7,8'-dimethylspiro[1H-2-benzouran-3,3'-1H-isochromene]-4'-one

2D Structure

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2D Structure of Aspermicrone C

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 98.65% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.56% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 93.49% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.01% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.66% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.18% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.96% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.60% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.88% 96.09%
CHEMBL2581 P07339 Cathepsin D 85.37% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 84.60% 94.73%
CHEMBL240 Q12809 HERG 84.36% 89.76%
CHEMBL340 P08684 Cytochrome P450 3A4 83.94% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.27% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.14% 89.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.04% 91.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.38% 95.89%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.91% 92.68%
CHEMBL1951 P21397 Monoamine oxidase A 81.88% 91.49%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.67% 94.42%

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 145720717
LOTUS LTS0082547
wikiData Q105224175