3,9,13-Trimethyl-4,8,15-trioxatetracyclo[10.3.0.03,5.07,9]pentadeca-1(12),13-diene

Details

• Internal ID: 0c8fa528-5a53-4176-9015-49c0bd7faf98
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 3,9,13-trimethyl-4,8,15-trioxatetracyclo[10.3.0.03,5.07,9]pentadeca-1(12),13-diene
• SMILES (Canonical): CC1=COC2=C1CCC3(C(O3)CC4C(C2)(O4)C)C
• SMILES (Isomeric): CC1=COC2=C1CCC3(C(O3)CC4C(C2)(O4)C)C
• InChI: InChI=1S/C15H20O3/c1-9-8-16-11-7-15(3)13(18-15)6-12-14(2,17-12)5-4-10(9)11/h8,12-13H,4-7H2,1-3H3
• InChI Key: LUEPGBCIUHFPLO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 38.20 Ų
• XlogP: 2.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.35%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.83%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.63%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.51%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	82.78%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.59%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.63%	100.00%

Plants that contains it

• Smyrnium olusatrum

Cross-Links

• PubChem: 162941704
• LOTUS: LTS0274487
• wikiData: Q105157371