(3aR,8aR,9aR)-5,8-dimethyl-1-methylidene-4,8a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-2,6-dione

Details

• Internal ID: 37a99332-625d-4f6b-a7de-ede60a87a37a
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3aR,8aR,9aR)-5,8-dimethyl-1-methylidene-4,8a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-2,6-dione
• SMILES (Canonical): CC1=C2C(CC3C(C1)OC(=O)C3=C)C(=CC2=O)C
• SMILES (Isomeric): CC1=C2[C@H](C[C@H]3[C@@H](C1)OC(=O)C3=C)C(=CC2=O)C
• InChI: InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10-11,13H,3,5-6H2,1-2H3/t10-,11-,13-/m1/s1
• InChI Key: QRVNJKUZIQULFW-NQBHXWOUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.50

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	90.81%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.53%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.01%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.62%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.38%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.06%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.72%	94.80%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.36%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.21%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.71%	86.00%

Plants that contains it

• Helenium virginicum

Cross-Links

• PubChem: 162959664
• LOTUS: LTS0227706
• wikiData: Q105226685