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Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-4,8-dihydroxy-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,4alpha,9aalpha,9bbeta))-

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 182d0317-2d8f-4bd8-884f-c12256ef7c1a
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name (3S,4S,9aS,9bR)-4,8-dihydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H18O5/c1-5-4-8(16)10-7(3)15(19)20-14(10)11-6(2)12(17)13(18)9(5)11/h7-8,10-11,14,16-17H,4H2,1-3H3/t7-,8-,10?,11-,14-/m0/s1
InChI Key WAYMPCOVWDCPAY-RPZHIMRWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H18O5
Molecular Weight 278.30 g/mol
Exact Mass 278.11542367 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 0.50

Synonyms

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Artelin
DTXSID50984664
Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-4,8-dihydroxy-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,4alpha,9aalpha,9bbeta))-
4,8-Dihydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

2D Structure

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2D Structure of Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-4,8-dihydroxy-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,4alpha,9aalpha,9bbeta))-

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 95.28% 85.14%
CHEMBL2581 P07339 Cathepsin D 90.28% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 88.65% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.53% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.40% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.33% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.86% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.81% 96.38%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.78% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.48% 89.00%

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.
Pelargonium sidoides

Cross-Links

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PubChem 3085344
LOTUS LTS0233581
wikiData Q82971951