(3aS,9aR,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione

Details

• Internal ID: a294f014-c6da-40e4-bc3e-4d917986fdf0
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3aS,9aR,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
• SMILES (Canonical): CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)CO
• SMILES (Isomeric): CC1=C2[C@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO
• InChI: InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13+,14-/m0/s1
• InChI Key: NIYXMGSLECQTQT-GDLCADMTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.30

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	91.37%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.32%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.25%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.23%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.83%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.84%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.40%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.01%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.69%	94.45%

Plants that contains it

• Helminthotheca echioides

Cross-Links

• PubChem: 162948959
• LOTUS: LTS0139228
• wikiData: Q105180040