(1S,3R,5S,7R,9S,10R,12R,14R,15R,18R,19R,22S,23R)-10,22-dihydroxy-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: 87a2e46f-0b95-48a6-b682-e8cd0428390f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: (1S,3R,5S,7R,9S,10R,12R,14R,15R,18R,19R,22S,23R)-10,22-dihydroxy-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(CCC7C8=CC(=O)OC8)O)C)O)N=CCS2
• SMILES (Isomeric): C[C@@H]1C[C@]2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5CC[C@@H]6[C@H]([C@]5(C[C@H]4O3)C=O)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)N=CCS2
• InChI: InChI=1S/C31H41NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h9,11,16-17,19-24,26,35-36H,3-8,10,12-15H2,1-2H3/t17-,19+,20-,21-,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1
• InChI Key: DONIPVCAKBPJLH-MWQBQVIPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₁NO₈S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.25528844 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 1.40

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	400 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	98.86%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.89%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.85%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.80%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.79%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.41%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.11%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.02%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.28%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.47%	95.89%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.49%	81.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.45%	92.86%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.35%	100.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.75%	83.57%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.63%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.43%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.33%	97.36%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.22%	86.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.55%	91.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.11%	93.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.79%	97.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.22%	82.38%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.08%	98.99%
CHEMBL4208	P20618	Proteasome component C5	80.56%	90.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.34%	93.04%

Plants that contains it

• Asclepias cordifolia

Cross-Links

• PubChem: 162962159
• LOTUS: LTS0207603
• wikiData: Q104986078