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Aspergiloid 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 0e757936-e5ee-497f-a8e5-a53dda5e7f34
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (9S,12S)-12-hydroxy-9-methoxy-6,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),13,15-tetraen-8-one
SMILES (Canonical) CC1=C2C(COC3(C2=C(C=C1)C4=C(C3=O)C(CCC4)(C)C)OC)O
SMILES (Isomeric) CC1=C2[C@@H](CO[C@]3(C2=C(C=C1)C4=C(C3=O)C(CCC4)(C)C)OC)O
InChI InChI=1S/C20H24O4/c1-11-7-8-13-12-6-5-9-19(2,3)17(12)18(22)20(23-4)16(13)15(11)14(21)10-24-20/h7-8,14,21H,5-6,9-10H2,1-4H3/t14-,20+/m1/s1
InChI Key PRQPFHSCPMOHHX-VLIAUNLRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H24O4
Molecular Weight 328.40 g/mol
Exact Mass 328.16745924 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 2.70

Synonyms

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(9S,12S)-12-hydroxy-9-methoxy-6,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),13,15-tetraen-8-one
(9S,12S)-12-hydroxy-9-methoxy-6,6,14-trimethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadeca-1(17),2(7),13,15-tetraen-8-one
RefChem:114846
CHEMBL1951871
CHEBI:205127

2D Structure

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2D Structure of Aspergiloid 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
CHEMBL1951 P21397 Monoamine oxidase A 99.76% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.42% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.83% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.46% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.54% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.76% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.97% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.65% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.44% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.39% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.68% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 85.47% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.50% 92.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.20% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.47% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 82.30% 94.73%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.25% 96.38%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.29% 90.93%

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 57333709
LOTUS LTS0132575
wikiData Q77422247