Pseudodeflectusin

Details

• Internal ID: 1a237126-02a9-4f08-9558-eaac8487452b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 9-hydroxy-7-methyl-2-propan-2-ylidene-7,9-dihydro-6H-furo[3,2-h]isochromen-3-one
• SMILES (Canonical): CC1CC2=C(C(O1)O)C3=C(C=C2)C(=O)C(=C(C)C)O3
• SMILES (Isomeric): CC1CC2=C(C(O1)O)C3=C(C=C2)C(=O)C(=C(C)C)O3
• InChI: InChI=1S/C15H16O4/c1-7(2)13-12(16)10-5-4-9-6-8(3)18-15(17)11(9)14(10)19-13/h4-5,8,15,17H,6H2,1-3H3
• InChI Key: LSQCSEQTJDZMSO-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.50

Synonyms

• CHEMBL120182
• 9-hydroxy-7-methyl-2-propan-2-ylidene-7,9-dihydro-6H-furo[3,2-h]isochromen-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	96.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.84%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.52%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.24%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.72%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.58%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.13%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.04%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.30%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.92%	97.09%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.90%	98.46%
CHEMBL4208	P20618	Proteasome component C5	80.52%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10445309
• LOTUS: LTS0130630
• wikiData: Q77501654