10,20,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde

Details

• Internal ID: 0993f33b-641d-41d7-9983-fb6ee38de4fd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 10,20,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde
• SMILES (Canonical): CC1CC2(C3(C(O1)OC4CC5CCC6C(C5(CC4O3)C=O)CCC7(C6(CC(C7C8=CC(=O)OC8)O)O)C)O)N=CCS2
• SMILES (Isomeric): CC1CC2(C3(C(O1)OC4CC5CCC6C(C5(CC4O3)C=O)CCC7(C6(CC(C7C8=CC(=O)OC8)O)O)C)O)N=CCS2
• InChI: InChI=1S/C31H41NO9S/c1-16-11-30(32-7-8-42-30)31(37)26(39-16)40-22-10-18-3-4-20-19(28(18,15-33)13-23(22)41-31)5-6-27(2)25(17-9-24(35)38-14-17)21(34)12-29(20,27)36/h7,9,15-16,18-23,25-26,34,36-37H,3-6,8,10-14H2,1-2H3
• InChI Key: WHPLQBQPUGBPJI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₁NO₉S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.25020306 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 0.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2146346	P46531	Neurogenic locus notch homolog protein 1	700 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.22%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.09%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.27%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.83%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.78%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.73%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.38%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.35%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.49%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.32%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.99%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.87%	92.86%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.59%	97.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.08%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.98%	96.90%
CHEMBL2581	P07339	Cathepsin D	83.22%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.04%	96.77%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.66%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.45%	91.11%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.34%	94.78%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.52%	99.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.52%	93.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.11%	82.38%

Plants that contains it

• Alstonia lanceolata
• Alstonia lanceolifera
• Alstonia lenormandii
• Alstonia macrophylla
• Asclepias curassavica

Cross-Links

• PubChem: 163003661
• LOTUS: LTS0182402
• wikiData: Q105331341