CID 57369846

Details

• Internal ID: 93b43231-bd2f-41e3-8cf6-7de1463632fa
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
• SMILES (Canonical): CC1CC(C(OC(=O)C(=CC(CC(C(OC(=O)C(=C1)C)CC2=CN=CO2)C)C)C)CC3=CN=CO3)C
• SMILES (Isomeric): CC1CC(C(OC(=O)C(=CC(CC(C(OC(=O)C(=C1)C)CC2=CN=CO2)C)C)C)CC3=CN=CO3)C
• InChI: InChI=1S/C28H38N2O6/c1-17-7-19(3)25(11-23-13-29-15-33-23)35-28(32)22(6)10-18(2)8-20(4)26(12-24-14-30-16-34-24)36-27(31)21(5)9-17/h9-10,13-20,25-26H,7-8,11-12H2,1-6H3
• InChI Key: LAJRJVDLKYGLOO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈N₂O₆
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.27298694 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 6.00

Synonyms

• 72263-05-9
• 3,5,7,11,13,15-Hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione

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
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.98%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.65%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.15%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.70%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.21%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.45%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.67%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.34%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57369846
• LOTUS: LTS0113927
• wikiData: Q104170758