Angelol M

Details

• Internal ID: 20d40e89-ea8d-49d2-919f-ebbe266b294d
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [(1R,2R)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O
• InChI: InChI=1S/C20H24O7/c1-6-11(2)19(23)27-18(20(3,4)24)17(22)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18-/m1/s1
• InChI Key: GFMYIOGFYYHKLA-FNYRBRLGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₇
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.15220310 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.10

Synonyms

• 1092952-64-1
• [(1R,2R)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate
• FS-8187

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
CHEMBL2581	P07339	Cathepsin D	97.02%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.32%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.22%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.93%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.19%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.99%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.85%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.69%	94.00%
CHEMBL2535	P11166	Glucose transporter	85.57%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.25%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.22%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.93%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.18%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.92%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.44%	94.73%

Plants that contains it

• Campylotropis hirtella

Cross-Links

• PubChem: 51665956
• LOTUS: LTS0252800
• wikiData: Q105007647