(+)-Epiexcelsin

Details

• Internal ID: b1decd3d-aabf-4a02-92a0-fcfb228cf059
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans
• IUPAC Name: 6-[(3S,3aR,6R,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole
• SMILES (Canonical): COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C(=C5)OC)OCO6
• SMILES (Isomeric): COC1=CC(=CC2=C1OCO2)[C@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC6=C(C(=C5)OC)OCO6
• InChI: InChI=1S/C22H22O8/c1-23-15-3-11(5-17-21(15)29-9-27-17)19-13-7-26-20(14(13)8-25-19)12-4-16(24-2)22-18(6-12)28-10-30-22/h3-6,13-14,19-20H,7-10H2,1-2H3/t13-,14-,19-,20+/m0/s1
• InChI Key: KDZZYNRHNQOKQW-WZBLMQSHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₈
• Molecular Weight: 414.40 g/mol
• Exact Mass: 414.13146766 g/mol
• Topological Polar Surface Area (TPSA): 73.80 Ų
• XlogP: 2.60

Synonyms

• 51020-09-8
• 6-((2S,6R)-6-(7-Methoxy(2H-benzo(3,4-d)1,3-dioxolen-5-yl))-3,7-dioxabicyclo(3.3.0)oct-2-yl)-4-methoxy-2H-benzo(d)1,3-dioxolene
• 6-[(2S,6R)-6-(7-Methoxy(2H-benzo[3,4-d]1,3-dioxolen-5-yl))-3,7-dioxabicyclo[3.3.0]oct-2-yl]-4-methoxy-2H-benzo[d]1,3-dioxolene
• 6-[(3S,3aR,6R,6aR)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole
• DTXSID20199021

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	96.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.56%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.25%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.05%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.41%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.65%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.07%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.60%	86.33%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	84.88%	82.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.30%	92.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.13%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.19%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.91%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.49%	89.00%

Plants that contains it

• Litsea verticillata
• Piper arborescens

Cross-Links

• PubChem: 489948
• LOTUS: LTS0221882
• wikiData: Q83071904