Prestegane A

Details

• Internal ID: 98fc5815-0293-44f8-97a7-7ec7ee67626d
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans
• IUPAC Name: 4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one
• SMILES (Canonical): COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC(=C(C=C3)OC)OC)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC(=C(C=C3)OC)OC)O
• InChI: InChI=1S/C21H24O6/c1-24-18-6-4-14(10-17(18)22)9-16-15(12-27-21(16)23)8-13-5-7-19(25-2)20(11-13)26-3/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3
• InChI Key: TUXIKUQNFFNQOA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₆
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.15728848 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 3.60

Synonyms

• NSC675467
• 4-(3,4-Dimethoxybenzyl)-3-(3-hydroxy-4-methoxybenzyl)dihydro-2(3H)-furanone
• 4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxy-phenyl)methyl]tetrahydrofuran-2-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.67%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	95.39%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.27%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.00%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.59%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.36%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.17%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.42%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.77%	99.17%
CHEMBL261	P00915	Carbonic anhydrase I	86.65%	96.76%
CHEMBL2535	P11166	Glucose transporter	83.89%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	83.22%	90.20%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.75%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.95%	92.94%
CHEMBL1978	P11511	Cytochrome P450 19A1	81.66%	91.76%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.50%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.57%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.20%	97.09%

Plants that contains it

• Steganotaenia araliacea

Cross-Links

• PubChem: 495968
• LOTUS: LTS0160879
• wikiData: Q105265103