Moracin P

Details

• Internal ID: 51139a2c-d4f6-4c6f-85ee-e9a872d91f8e
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-(6-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-2-yl)benzene-1,3-diol
• SMILES (Canonical): CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O)C
• SMILES (Isomeric): CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O)C
• InChI: InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3
• InChI Key: QFUCSEIKNTUPPA-UHFFFAOYSA-N
• Popularity: 17 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

• CHEMBL380456
• 5-(6-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-2-yl)benzene-1,3-diol
• 5-(6-Hydroxy-7,7-dimethyl-3a,5,6,7-tetrahydro-4H-furo(3,2-g)(1)benzopyran-2-yl)-benzene-1,3-diol
• (+/-)-Moracin P
• MLS000697568
• CHEBI:175161
• HMS2270K15
• BDBM50179011
• SMR000470923
• 5-(6-hydroxy-7,7-dimethyl-5,6-dihydrouro[3,2-g]chromen-2-yl)benzene-1,3-diol
• 5-(6,7-Dihydro-6-hydroxy-7,7-dimethyl-5H-furo[3,2-g][1]benzopyran-2-yl)-1,3-benzenediol, 9CI
• 5-{11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-5-yl}benzene-1,3-diol

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	10600 nM; 0.65 nM; 0.65 nM; 10700 nM	IC50; IC50; IC50; IC50	PMID: 25461329; via Super-PRED; via Super-PRED; PMID: 21481991

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.08%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.73%	96.09%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	86.91%	90.48%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.29%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.54%	85.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.49%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.08%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.32%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.12%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.03%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.49%	100.00%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	82.66%	80.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.27%	99.23%

Plants that contains it

• Bagassa guianensis
• Morus alba
• Morus cathayana

Cross-Links

• PubChem: 14539884
• NPASS: NPC45124
• ChEMBL: CHEMBL380456
• LOTUS: LTS0112007
• wikiData: Q105219768