Labriformin
Internal ID | 3365b4a9-7bd2-49cd-9c17-6b566693a76c |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | (1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)spiro[11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-22,2'-5H-1,3-thiazole]-4-one |
SMILES (Canonical) | CC1CC2(C3(C(O1)OC4CC5CC6C7(O6)C(C5(CC4O3)C)C(C(=O)C8(C7(CCC8C9=CC(=O)OC9)O)C)O)O)N=CCS2 |
SMILES (Isomeric) | C[C@@H]1CC2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5C[C@H]6[C@]7(O6)[C@@H]([C@]5(C[C@H]4O3)C)[C@@H](C(=O)[C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)O)O)N=CCS2 |
InChI | InChI=1S/C31H39NO10S/c1-14-11-29(32-6-7-43-29)31(37)25(39-14)40-18-9-16-10-20-30(42-20)23(26(16,2)12-19(18)41-31)22(34)24(35)27(3)17(4-5-28(27,30)36)15-8-21(33)38-13-15/h6,8,14,16-20,22-23,25,34,36-37H,4-5,7,9-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,22+,23-,25+,26+,27+,28-,29?,30+,31-/m1/s1 |
InChI Key | BGKAKFOJZRBENJ-YWBLJHEQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H39NO10S |
Molecular Weight | 617.70 g/mol |
Exact Mass | 617.22946761 g/mol |
Topological Polar Surface Area (TPSA) | 182.00 Ų |
XlogP | -0.50 |
C08871 |
CHEBI:6346 |
66419-07-6 |
Q27107151 |
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-Trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)spiro[11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-22,2'-5H-1,3-thiazole]-4-one |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.35% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.02% | 97.25% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.19% | 93.40% |
CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 92.45% | 86.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.18% | 99.23% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.84% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.74% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.68% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.39% | 95.56% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.62% | 100.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.28% | 82.69% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.87% | 95.89% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.68% | 93.10% |
CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.28% | 91.38% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.78% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.70% | 89.00% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.69% | 98.46% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.47% | 94.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.87% | 97.33% |
CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.18% | 95.27% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.00% | 92.86% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.98% | 95.38% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.71% | 81.11% |
CHEMBL4072 | P07858 | Cathepsin B | 80.67% | 93.67% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 80.37% | 96.00% |
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.
To see more specific details click the taxa you are interested in.
Asclepias glaucescens |
Asclepias labriformis |
PubChem | 441862 |
LOTUS | LTS0193996 |
wikiData | Q27107151 |