Splendidin

Details

• Internal ID: 613c77a3-2f48-4577-8e60-b880b55ee63a
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: [8-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-12-en-11-yl] acetate
• SMILES (Canonical): CC(=O)OC1C=CC2C(=O)OCC23C1C4(C(CC3)C(=O)OC(C4OC(=O)C)C5=COC=C5)C
• SMILES (Isomeric): CC(=O)OC1C=CC2C(=O)OCC23C1C4(C(CC3)C(=O)OC(C4OC(=O)C)C5=COC=C5)C
• InChI: InChI=1S/C24H26O9/c1-12(25)31-17-5-4-16-21(27)30-11-24(16)8-6-15-22(28)33-18(14-7-9-29-10-14)20(32-13(2)26)23(15,3)19(17)24/h4-5,7,9-10,15-20H,6,8,11H2,1-3H3
• InChI Key: ODSSLHDHIUPAGJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆O₉
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.15768240 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 1.90

Synonyms

• 71135-81-4
• SPLENDIDIN
• DTXSID00330899
• NSC-329501

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	98.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.91%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.90%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.52%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.50%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.09%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.69%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.60%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.80%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.63%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.55%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.51%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.31%	97.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.05%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	81.11%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.62%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.48%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.36%	94.00%

Plants that contains it

• Salvia splendens

Cross-Links

• PubChem: 433422
• LOTUS: LTS0224008
• wikiData: Q82095580