Taiwanin E

Details

• Internal ID: 57797463-17ec-4c24-9395-e6ca2e6f8325
• Taxonomy: Lignans, neolignans and related compounds > Arylnaphthalene lignans
• IUPAC Name: 9-(1,3-benzodioxol-5-yl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• SMILES (Canonical): C1C2=C(C3=CC4=C(C=C3C(=C2C(=O)O1)C5=CC6=C(C=C5)OCO6)OCO4)O
• SMILES (Isomeric): C1C2=C(C3=CC4=C(C=C3C(=C2C(=O)O1)C5=CC6=C(C=C5)OCO6)OCO4)O
• InChI: InChI=1S/C20H12O7/c21-19-11-5-16-15(26-8-27-16)4-10(11)17(18-12(19)6-23-20(18)22)9-1-2-13-14(3-9)25-7-24-13/h1-5,21H,6-8H2
• InChI Key: YYFMUDJSHVYJGD-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₂O₇
• Molecular Weight: 364.30 g/mol
• Exact Mass: 364.05830272 g/mol
• Topological Polar Surface Area (TPSA): 83.40 Ų
• XlogP: 3.50

Synonyms

• 22743-05-1
• 5-(1,3-Benzodioxol-5-yl)-9-hydroxyfuro[3',4'
• CHEMBL468453
• SCHEMBL15363973
• YYFMUDJSHVYJGD-UHFFFAOYSA-N
• AKOS040763348
• 9-(1,3-benzodioxol-5-yl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• 5-benzo[1,3]dioxol-5-yl-9-hydroxy-8h-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one
• 9-(1,3-benzodioxol-5-yl)-5-hydroxy-6H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one
• Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(8H)-one, 5-(1,3-benzodioxol-5-yl)-9-hydroxy-

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	99.36%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.27%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.20%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.28%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.55%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.52%	89.00%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	93.23%	93.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.92%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.39%	96.77%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	91.77%	80.96%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.73%	86.33%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	89.51%	98.21%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.30%	93.40%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.78%	96.12%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.75%	92.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.16%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.60%	85.14%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	82.16%	85.00%
CHEMBL3401	O75469	Pregnane X receptor	81.75%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.50%	99.23%

Plants that contains it

• Cleistanthus collinus
• Justicia patentiflora
• Justicia procumbens
• Taiwania cryptomerioides

Cross-Links

• PubChem: 493164
• NPASS: NPC198796
• ChEMBL: CHEMBL468453
• LOTUS: LTS0023799
• wikiData: Q104398846