Munronin E

Details

• Internal ID: 6ff05a7b-0223-4f7c-b99b-b37b429ac0aa
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1R,3S,5R,7S,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate
• SMILES (Canonical): CC(=O)OC1C2C(C(=C)C34C1(C(CC3O4)C#C)C)C(C=CC(=O)O2)(C)C5CC(=O)OC5(C)C
• SMILES (Isomeric): CC(=O)O[C@H]1[C@H]2[C@@H](C(=C)[C@]34[C@@]1([C@@H](C[C@H]3O4)C#C)C)[C@](C=CC(=O)O2)(C)[C@H]5CC(=O)OC5(C)C
• InChI: InChI=1S/C26H30O7/c1-8-15-11-17-26(32-17)13(2)20-21(22(25(15,26)7)30-14(3)27)31-18(28)9-10-24(20,6)16-12-19(29)33-23(16,4)5/h1,9-10,15-17,20-22H,2,11-12H2,3-7H3/t15-,16+,17-,20-,21-,22+,24+,25-,26-/m1/s1
• InChI Key: YFCUVAYFQIBMMW-TYHYTBNYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₇
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.19915329 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: 2.30

Synonyms

• CHEMBL2269409

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	98.44%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.89%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.40%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	94.37%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	93.16%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.25%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.04%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.27%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.98%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.42%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.65%	86.33%
CHEMBL2039	P27338	Monoamine oxidase B	86.44%	92.51%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.17%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.71%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.62%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	84.48%	89.63%
CHEMBL2581	P07339	Cathepsin D	82.25%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.60%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.90%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.22%	100.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.01%	94.42%

Plants that contains it

• Munronia pinnata

Cross-Links

• PubChem: 10884925
• LOTUS: LTS0181233
• wikiData: Q105347514