5,6,8-trihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

Details

• Internal ID: 3e952662-5d2a-4294-9acf-4f2bb5443ccf
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5,6,8-trihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
• SMILES (Canonical): CC1=C2C(CC1O)C(C(CC3C2OC(=O)C3=C)O)(C)O
• SMILES (Isomeric): CC1=C2C(CC1O)C(C(CC3C2OC(=O)C3=C)O)(C)O
• InChI: InChI=1S/C15H20O5/c1-6-8-4-11(17)15(3,19)9-5-10(16)7(2)12(9)13(8)20-14(6)18/h8-11,13,16-17,19H,1,4-5H2,2-3H3
• InChI Key: DPYNIKWDGAULLI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.90

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.84%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.77%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.35%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.72%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.54%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	87.31%	97.79%
CHEMBL2581	P07339	Cathepsin D	86.98%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.55%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.17%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.07%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.64%	95.50%

Plants that contains it

• Ajania achilleoides

Cross-Links

• PubChem: 14543459
• LOTUS: LTS0072935
• wikiData: Q104986799