Aquillochin

Details

• Internal ID: b73d832e-988a-4493-84d0-47cdff8a643f
• Taxonomy: Lignans, neolignans and related compounds > Coumarinolignans
• IUPAC Name: 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO
• InChI: InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-21-19-10(4-5-16(23)29-19)6-14(27-3)20(21)30-18/h4-8,15,18,22,24H,9H2,1-3H3
• InChI Key: GZXPCBAETDEQAX-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₉
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.11073221 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 2.10

Synonyms

• B0005-189143

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	98.78%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.09%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.26%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.68%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.47%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.78%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.83%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.36%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.86%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.47%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.20%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.69%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.44%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.42%	97.09%

Plants that contains it

• Brucea javanica
• Cleome viscosa
• Coptis japonica
• Firmiana simplex
• Hibiscus syriacus
• Hibiscus taiwanensis
• Mallotus apelta
• Rhododendron collettianum
• Xanthium strumarium

Cross-Links

• PubChem: 14282064
• LOTUS: LTS0136653
• wikiData: Q104399816