(9aR)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9,9a-dihydro-1H-benzo[f][2]benzofuran-3-one

Details

• Internal ID: 1f4c871e-bd6f-4519-a08f-5b97620787ac
• Taxonomy: Lignans, neolignans and related compounds > Lignan lactones
• IUPAC Name: (9aR)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9,9a-dihydro-1H-benzo[f][2]benzofuran-3-one
• SMILES (Canonical): COC1=C(C=C2C(=C1)CC3COC(=O)C3=C2C4=CC5=C(C=C4)OCO5)OC
• SMILES (Isomeric): COC1=C(C=C2C(=C1)C[C@H]3COC(=O)C3=C2C4=CC5=C(C=C4)OCO5)OC
• InChI: InChI=1S/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3/t13-/m0/s1
• InChI Key: TYNZRPOBMSNIAX-ZDUSSCGKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₆
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.11033829 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 3.10

Synonyms

• 17990-72-6
• (9aR)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-9,9a-dihydro-1H-benzo[f][2]benzofuran-3-one
• DTXSID50170883
• (+)-9-(1,3-Benzodioxol-5-yl)-3a,4-dihydro-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one
• 9-(1,3-Benzodioxol-5-yl)-3a,4-dihydro-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-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	96.55%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.55%	86.33%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	94.53%	80.96%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.13%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.57%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.23%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.44%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.17%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.16%	97.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.74%	94.80%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.68%	92.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.46%	91.11%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.00%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.62%	95.89%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	85.73%	82.67%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.31%	93.40%
CHEMBL2535	P11166	Glucose transporter	85.05%	98.75%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.78%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.88%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.87%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.51%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	82.09%	93.31%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.52%	95.53%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	81.46%	96.86%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.29%	90.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.96%	99.17%
CHEMBL5747	Q92793	CREB-binding protein	80.54%	95.12%

Plants that contains it

• Cleistanthus collinus

Cross-Links

• PubChem: 167687
• LOTUS: LTS0078158
• wikiData: Q83040899