Muscomosin

Details

• Internal ID: 74fcf545-0748-42d0-b253-b88ab3d07d81
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones
• IUPAC Name: 4',5,7-trihydroxy-3'-methoxyspiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-4-one
• SMILES (Canonical): COC1=C(C=C2C(=C1)CC23COC4=CC(=CC(=C4C3=O)O)O)O
• SMILES (Isomeric): COC1=C(C=C2C(=C1)CC23COC4=CC(=CC(=C4C3=O)O)O)O
• InChI: InChI=1S/C17H14O6/c1-22-13-2-8-6-17(10(8)5-11(13)19)7-23-14-4-9(18)3-12(20)15(14)16(17)21/h2-5,18-20H,6-7H2,1H3
• InChI Key: UVAGPWQTXXDQIY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₆
• Molecular Weight: 314.29 g/mol
• Exact Mass: 314.07903816 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 1.40

Synonyms

• CHEBI:175015
• 4',5,7-trihydroxy-3'-methoxy-2,4-dihydrospiro[1-benzopyran-3,7'-bicyclo[4.2.0]octane]-1',3',5'-trien-4-one
• 4',5,7-trihydroxy-3'-methoxyspiro[2H-chromene-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]-4-one

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	98.98%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.23%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.45%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.00%	95.56%
CHEMBL4208	P20618	Proteasome component C5	93.69%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.31%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.24%	94.00%
CHEMBL2581	P07339	Cathepsin D	87.66%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.59%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.10%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.72%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.22%	99.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.16%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	82.49%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.53%	93.99%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.21%	82.67%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.19%	80.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.63%	82.38%

Plants that contains it

• Leopoldia comosa
• Muscari neglectum

Cross-Links

• PubChem: 21676261
• LOTUS: LTS0216371
• wikiData: Q105279709