Castillene A

Details

• Internal ID: 522e7a33-92c9-45b7-9208-7aabe6212602
• Taxonomy: Phenylpropanoids and polyketides > Aurone flavonoids
• IUPAC Name: 2-benzyl-2-methoxyfuro[2,3-e][1]benzofuran-3-one
• SMILES (Canonical): COC1(C(=O)C2=C(O1)C3=C(C=C2)OC=C3)CC4=CC=CC=C4
• SMILES (Isomeric): COC1(C(=O)C2=C(O1)C3=C(C=C2)OC=C3)CC4=CC=CC=C4
• InChI: InChI=1S/C18H14O4/c1-20-18(11-12-5-3-2-4-6-12)17(19)14-7-8-15-13(9-10-21-15)16(14)22-18/h2-10H,11H2,1H3
• InChI Key: ZDPDYRQJYGVUMW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₄
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.08920892 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 3.60

Synonyms

• CHEBI:184450
• LMPK12130061
• 2-benzyl-2-methoxyuro[2,3-e][1]benzouran-3-one

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
CHEMBL2581	P07339	Cathepsin D	98.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.03%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.29%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	88.95%	90.17%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	86.03%	94.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.20%	85.14%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.33%	92.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.84%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	81.40%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.80%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.29%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.10%	99.23%

Plants that contains it

• Lonchocarpus castilloi

Cross-Links

• PubChem: 14484592
• LOTUS: LTS0221768
• wikiData: Q105372534