denudatin A

Details

• Internal ID: 3257a919-9618-4c35-a15b-991cb55aee76
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
• SMILES (Canonical): CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC4=C(C=C3)OCO4
• SMILES (Isomeric): C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12OC)CC=C)C3=CC4=C(C=C3)OCO4
• InChI: InChI=1S/C20H20O5/c1-4-5-14-10-20(22-3)12(2)19(25-18(20)9-15(14)21)13-6-7-16-17(8-13)24-11-23-16/h4,6-10,12,19H,1,5,11H2,2-3H3/t12-,19+,20-/m1/s1
• InChI Key: GGRIWHJBFXFKGS-OITMNORJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₅
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.13107373 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 3.00

Synonyms

• CHEMBL606463
• (2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3,3a-dihydro-3a-methoxy-3- methyl-5-(2-propenyl)-6(2H)-benzofuranone
• (2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.47%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.57%	94.80%
CHEMBL1951	P21397	Monoamine oxidase A	95.91%	91.49%
CHEMBL240	Q12809	HERG	95.64%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.17%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.17%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.86%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.75%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.71%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.52%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.74%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.29%	92.62%
CHEMBL4530	P00488	Coagulation factor XIII	85.25%	96.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.65%	82.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.48%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.06%	97.33%
CHEMBL3401	O75469	Pregnane X receptor	80.99%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.83%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.27%	95.89%

Plants that contains it

• Magnolia denudata
• Piper kadsura

Cross-Links

• PubChem: 13336517
• LOTUS: LTS0113370
• wikiData: Q104402815