(3S,3aS,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

Details

• Internal ID: d305a329-3343-4882-96d2-073aa506d113
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3S,3aS,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
• SMILES (Canonical): CC1C2CCC(=C3C(C2OC1=O)C(=CC3=O)CO)C
• SMILES (Isomeric): C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@@H]2OC1=O)C(=CC3=O)CO)C
• InChI: InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8-,10-,13-,14+/m0/s1
• InChI Key: SNIFBMIPCYBVSS-UVJIQFMESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.40

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.99%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.56%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.93%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.88%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.85%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.56%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.96%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.34%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.51%	94.80%

Plants that contains it

• Helminthotheca echioides
• Lactuca serriola
• Notoseris macilenta
• Picris hieracioides
• Scorzoneroides atlantica

Cross-Links

• PubChem: 101733495
• LOTUS: LTS0072015
• wikiData: Q104393534