CID 42604718

Details

• Internal ID: 30520304-17c5-4f63-914f-1b825474cddf
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[(6R)-6-(2-hydroxypropan-2-yl)-5,6-dihydrofuro[3,2-f][1]benzofuran-2-yl]benzene-1,3-diol
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O
• SMILES (Isomeric): CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O
• InChI: InChI=1S/C19H18O5/c1-19(2,22)18-7-11-3-10-6-15(23-16(10)9-17(11)24-18)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3/t18-/m1/s1
• InChI Key: HMTMYIWMPJSCAZ-GOSISDBHSA-N
• Popularity: 6 references 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): 83.10 Ų
• XlogP: 3.30

Synonyms

• 123702-97-6
• CHEMBL1795432
• (-)-Moracin O
• MoracinO
• HMTMYIWMPJSCAZ-GOSISDBHSA-N
• DTXSID201317614
• 5-[(6R)-6-(2-hydroxypropan-2-yl)-5,6-dihydrofuro[3,2-f][1]benzofuran-2-yl]benzene-1,3-diol
• HY-N3244
• BDBM50346796
• AKOS040760571
• MS-24866
• CS-0023706
• (2R)-2-(1-Hydroxy-1-methylethyl)-6-(3,5-dihydroxyphenyl)-2,3-dihydrobenzo[1,2-b:5,4-b']difuran

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	6.76 nM; 0.14 nM; 6.76 nM	IC50; IC50; IC50	PMID: 21481991; via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.47%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.08%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.05%	95.78%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.07%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.32%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.08%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.98%	85.11%

Plants that contains it

• Morus alba
• Morus cathayana

Cross-Links

• PubChem: 42604718
• NPASS: NPC304839
• ChEMBL: CHEMBL1795432
• LOTUS: LTS0076542
• wikiData: Q105030676