9-Methyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-6-carbaldehyde

Details

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Internal ID 2a4f749b-46a4-4585-a8f3-68d679b972a6
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name 9-methyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-6-carbaldehyde
SMILES (Canonical) CC1=CCC2=C(CCC3C(C12)OC(=O)C3=C)C=O
SMILES (Isomeric) CC1=CCC2=C(CCC3C(C12)OC(=O)C3=C)C=O
InChI InChI=1S/C15H16O3/c1-8-3-5-12-10(7-16)4-6-11-9(2)15(17)18-14(11)13(8)12/h3,7,11,13-14H,2,4-6H2,1H3
InChI Key CDWIZINAAVFHAS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H16O3
Molecular Weight 244.28 g/mol
Exact Mass 244.109944368 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 1.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-Methyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-6-carbaldehyde

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.95% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.15% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.16% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.75% 100.00%
CHEMBL2581 P07339 Cathepsin D 83.55% 98.95%
CHEMBL2664 P23526 Adenosylhomocysteinase 83.16% 86.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.14% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 82.59% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.98% 97.09%

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.
Aucklandia costus

Cross-Links

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PubChem 162891570
LOTUS LTS0179412
wikiData Q104916549