apicularen A

Details

• Internal ID: af3c7028-ddc4-417e-942c-259a637ab530
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: (2Z,4Z)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide
• SMILES (Canonical): CCC=CC=CC(=O)NC=CCC1CC2CC(CC(O2)CC3=C(C(=CC=C3)O)C(=O)O1)O
• SMILES (Isomeric): CC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@H]2C[C@@H](C[C@@H](O2)CC3=C(C(=CC=C3)O)C(=O)O1)O
• InChI: InChI=1S/C25H31NO6/c1-2-3-4-5-11-23(29)26-12-7-9-19-16-21-15-18(27)14-20(31-21)13-17-8-6-10-22(28)24(17)25(30)32-19/h3-8,10-12,18-21,27-28H,2,9,13-16H2,1H3,(H,26,29)/b4-3-,11-5-,12-7+/t18-,19+,20+,21-/m1/s1
• InChI Key: MVOORUCGKRDJFW-ZZBSXQHZSA-N
• Popularity: 50 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₁NO₆
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.21513771 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 4.10

Synonyms

• Apicularene A
• (-)-Apicularen A
• 220757-04-0
• SCHEMBL82470
• CHEMBL194587
• (2Z,4Z)-N-[(E)-3-[(1S,11S,13R,15R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide

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	97.17%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	97.17%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.36%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.50%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.39%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.05%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.96%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.29%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.92%	86.33%
CHEMBL236	P41143	Delta opioid receptor	85.72%	99.35%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.64%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.53%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	82.71%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.60%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	81.71%	98.59%
CHEMBL5028	O14672	ADAM10	80.69%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10718000
• LOTUS: LTS0089518
• wikiData: Q104665476