CID 586634

Details

• Internal ID: bed569d0-ed63-43b3-89eb-ec5baa899b66
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
• SMILES (Canonical): CC1CCC(=O)C=CC(=O)OC(CCC(=O)C=CC(=O)O1)C
• SMILES (Isomeric): CC1CCC(=O)C=CC(=O)OC(CCC(=O)C=CC(=O)O1)C
• InChI: InChI=1S/C16H20O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-12H,3-6H2,1-2H3
• InChI Key: PJHRIHGUXQTQLU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₆
• Molecular Weight: 308.33 g/mol
• Exact Mass: 308.12598835 g/mol
• Topological Polar Surface Area (TPSA): 86.70 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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.46%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.91%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.83%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.79%	86.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.38%	93.40%
CHEMBL2581	P07339	Cathepsin D	84.09%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.24%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.42%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 586634
• LOTUS: LTS0222428
• wikiData: Q105209977