Monascin

Details

• Internal ID: 78123d59-316a-47f0-acc9-f52077bb1296
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
• InChI: InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1
• InChI Key: XXKNHBAFFJINCK-RVEJDSBJSA-N
• Popularity: 322 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₅
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.17802393 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 3.20

Synonyms

• 21516-68-7
• W74D2M37FX
• CHEBI:82621
• (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
• DTXSID50944127
• (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-((E)-prop-1-enyl)-3,3a,4,8-tetrahydrofuro(3,2-g)isochromene-2,9-dione
• RefChem:159460
• DTXCID301521301
• 2H-Furo(3,2-g)(2)benzopyran-2,9(3H)-dione, 3a,4,8,9a-tetrahydro-9a-methyl-3-(1-oxohexyl)-6-((1E)-1-propen-1-yl)-, (3S,3aR,9aR)-
• Monascoflavin
• (3S,3aR,9aR)-3-Hexanoyl-9a-methyl-6-((E)-prop-1-en-1-yl)-3a,4,8,9a-tetrahydro-2H-furo[3,2-g]isochromene-2,9(3H)-dione
• MFCD09260177
• MONASCOFLAVINE
• MONASCIN [MI]
• UNII-W74D2M37FX
• CCRIS 9138
• CHEMBL1215463
• SCHEMBL13100009
• MSK2459
• Monascin, >=97.0% (HPLC)
• HY-N6641
• AKOS037515362
• DA-55617
• XM161521
• CS-0062869
• G13549
• Q27156138
• (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(1E)-prop-1-en-1-yl]-3a,4,8,9a-tetrahydro-2H-furo[3,2-g][2]benzopyran-2,9(3H)-dione
• (3S,3AR,9AR)-3A,4,8,9A-TETRAHYDRO-9A-METHYL-3-(1-OXOHEXYL)-6-(1E)-1-PROPEN-1-YL-2H-FURO(3,2-G)(2)BENZOPYRAN-2,9(3H)-DIONE
• 2H-FURO(3,2-G)(2)BENZOPYRAN-2,9(3H)-DIONE, 3A,4,8,9A-TETRAHYDRO-9A-METHYL-3-(1-OXOHEXYL)-6-(1E)-1-PROPEN-1-YL-, (3S,3AR,9AR)-

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	97.37%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.42%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	96.22%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.19%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.83%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.65%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.00%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.85%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.74%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.12%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.83%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.46%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.21%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	85.32%	97.79%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.64%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.45%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.26%	99.23%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.13%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.91%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.55%	94.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.42%	93.56%

Plants that contains it

• Buxus wallichiana
• Orthosiphon aristatus var. aristatus
• Pometia pinnata
• Schoenocaulon officinale
• Tephroseris flammea

Cross-Links

• PubChem: 12118082
• NPASS: NPC25666
• ChEMBL: CHEMBL1215463
• LOTUS: LTS0222253
• wikiData: Q27156138