(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

Top
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

Top
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

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (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

3D Structure

Top

ADMET Properties (via admetSAR 2)

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

Targets

Top

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

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Asclepias cordifolia

Cross-Links

Top
PubChem 162962159
LOTUS LTS0207603
wikiData Q104986078