Monasfluore B

Details

• Internal ID: 4c26adcb-fbe8-4f56-a194-2eb4065176ad
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
• SMILES (Canonical): CCCCCCCC(=O)C1C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)C=CC
• SMILES (Isomeric): CCCCCCCC(=O)C1C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)/C=C/C
• InChI: InChI=1S/C23H28O5/c1-4-6-7-8-9-11-18(24)20-21-17-14-27-16(10-5-2)12-15(17)13-19(25)23(21,3)28-22(20)26/h5,10,12-14,20-21H,4,6-9,11H2,1-3H3/b10-5+
• InChI Key: CWVIMHNAZVLFBM-BJMVGYQFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₅
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.19367399 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 3.90

Synonyms

There are no found synonyms.

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	96.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.87%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.39%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.70%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	92.64%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.32%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.03%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.92%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.69%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	85.61%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.14%	99.23%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.06%	85.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.59%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.67%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.03%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.92%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.67%	92.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.31%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.11%	94.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.60%	93.99%

Plants that contains it

• Astragalus icmadophilus
• Hedysarum polybotrys
• Phyllolobium chinense

Cross-Links

• PubChem: 24770137
• LOTUS: LTS0180096
• wikiData: Q105352502