(3aS,6R,9aS,9bS)-6-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one

Details

• Internal ID: 6855f079-d17c-445f-a1a2-09792d17228e
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3aS,6R,9aS,9bS)-6-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one
• SMILES (Canonical): CC1=CC=C2C1C3C(CCC2(C)O)C(=C)C(=O)O3
• SMILES (Isomeric): CC1=CC=C2[C@H]1[C@@H]3[C@@H](CC[C@@]2(C)O)C(=C)C(=O)O3
• InChI: InChI=1S/C15H18O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h4-5,10,12-13,17H,2,6-7H2,1,3H3/t10-,12-,13-,15+/m0/s1
• InChI Key: KIZFTYZOGYUOIN-GZCFXPHUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.30

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.88%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.28%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.91%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.60%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.38%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.85%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.22%	94.45%

Plants that contains it

• Tanacetum parthenium

Cross-Links

• PubChem: 15406669
• LOTUS: LTS0100921
• wikiData: Q105141750