Smiranicin

Details

• Internal ID: 738043a4-3638-41a7-af61-4e4f1b3accfc
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 3-hydroxy,4-methoxyisoflavonoids
• IUPAC Name: 3-[(3R)-3,4-dihydro-2H-furo[2,3-h]chromen-3-yl]-2,6-dimethoxyphenol
• SMILES (Canonical): COC1=C(C(=C(C=C1)C2CC3=C(C4=C(C=C3)OC=C4)OC2)OC)O
• SMILES (Isomeric): COC1=C(C(=C(C=C1)[C@H]2CC3=C(C4=C(C=C3)OC=C4)OC2)OC)O
• InChI: InChI=1S/C19H18O5/c1-21-16-6-4-13(19(22-2)17(16)20)12-9-11-3-5-15-14(7-8-23-15)18(11)24-10-12/h3-8,12,20H,9-10H2,1-2H3/t12-/m0/s1
• InChI Key: DGWRIGGEKQHRTA-LBPRGKRZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₅
• Molecular Weight: 326.30 g/mol
• Exact Mass: 326.11542367 g/mol
• Topological Polar Surface Area (TPSA): 61.10 Ų
• XlogP: 3.70

Synonyms

• CHEMBL498724
• 3-[(3R)-3,4-dihydro-2H-furo[2,3-h]chromen-3-yl]-2,6-dimethoxyphenol

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
CHEMBL1951	P21397	Monoamine oxidase A	98.40%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.52%	91.11%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	95.41%	94.03%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.42%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.91%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.63%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.79%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.49%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.87%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.50%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.62%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.12%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.11%	86.33%
CHEMBL2056	P21728	Dopamine D1 receptor	86.00%	91.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.81%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.18%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.05%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.32%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.91%	95.78%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.68%	82.67%
CHEMBL5747	Q92793	CREB-binding protein	82.21%	95.12%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.20%	92.94%

Plants that contains it

• Sisymbrium austriacum
• Smirnowia turkestana

Cross-Links

• PubChem: 11099439
• NPASS: NPC131866
• ChEMBL: CHEMBL498724
• LOTUS: LTS0154655
• wikiData: Q105154026