(1R,3aR,5R,9aR)-1,5,8-trimethyl-3a,4,5,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one

Details

• Internal ID: fcd412f9-9bdb-4143-9c72-bb840ac9dad7
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1R,3aR,5R,9aR)-1,5,8-trimethyl-3a,4,5,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one
• SMILES (Canonical): CC1CC2C(C=C3C1=CC=C3C)C(C(=O)O2)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]2[C@H](C=C3C1=CC=C3C)[C@H](C(=O)O2)C
• InChI: InChI=1S/C15H18O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h4-5,7,9-10,13-14H,6H2,1-3H3/t9-,10-,13-,14-/m1/s1
• InChI Key: UFUPDFMFAKLUDE-DMTCVQMQSA-N
• Popularity: 0 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: 2.40

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	90.90%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.94%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.07%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.77%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.05%	86.00%

Plants that contains it

• Geigeria ornativa

Cross-Links

• PubChem: 14414282
• LOTUS: LTS0055787
• wikiData: Q105272127