Dehydrocostuslactone

Details

• Internal ID: cca6839c-3a3e-449b-9b7f-20124acbef3f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: 3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
• SMILES (Canonical): C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C
• SMILES (Isomeric): C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C
• InChI: InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2
• InChI Key: NETSQGRTUNRXEO-UHFFFAOYSA-N
• Popularity: 78 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60

Synonyms

• 74299-48-2
• 3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
• 3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
• 16836-47-8
• (-)-Dehydrocostus lactone;Epiligulyl oxide
• Dehydro-alpha-curcumene
• SCHEMBL936050
• CHEMBL1939730
• CHEBI:181589
• NETSQGRTUNRXEO-UHFFFAOYSA-N
• (3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
• AKOS015894380
• AS-73882
• FT-0654275
• A810962
• A827324
• 3,6,9-TRIMETHYLIDENE-DODECAHYDROAZULENO[4,5-B]FURAN-2-ONE
• 3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]uran-2-one
• Azuleno[4,5-b]furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-,(3aS,6aR,9aR,9bS)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	88.80%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.21%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.68%	97.25%
CHEMBL1978	P11511	Cytochrome P450 19A1	84.47%	91.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.62%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.80%	100.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.25%	96.00%

Plants that contains it

• Ainsliaea uniflora
• Aucklandia costus
• Brachylaena discolor var. transvaalensis
• Cirsium carolinianum
• Cosmos pringlei
• Fitchia speciosa
• Inula helenium
• Laurus nobilis
• Laurus novocanariensis
• Liabum bourgeaui
• Lindera aggregata
• Linzia glabra
• Magnolia sieboldii
• Marshallia obovata
• Moquiniastrum paniculatum
• Paralychnophora bicolor
• Vernonia arkansana

Cross-Links

• PubChem: 4426320
• LOTUS: LTS0241460
• wikiData: Q104172425