6,9-Dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione

Details

• Internal ID: f9a245e6-2755-4323-a765-a152054509e2
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione
• SMILES (Canonical): CC1=CC(=O)C2=C(C(=O)CC3C(C12)OC(=O)C3=C)C
• SMILES (Isomeric): CC1=CC(=O)C2=C(C(=O)CC3C(C12)OC(=O)C3=C)C
• InChI: InChI=1S/C15H14O4/c1-6-4-11(17)13-8(3)10(16)5-9-7(2)15(18)19-14(9)12(6)13/h4,9,12,14H,2,5H2,1,3H3
• InChI Key: IVUKXKOGSTXZPY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 0.80

Synonyms

There are no found synonyms.

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.40%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.69%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.23%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.86%	94.80%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.65%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.33%	97.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.12%	91.38%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.11%	86.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.06%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.73%	93.65%

Plants that contains it

• Montanoa imbricata

Cross-Links

• PubChem: 14263698
• LOTUS: LTS0125223
• wikiData: Q105121301