[(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate

Details

• Internal ID: 418fa304-2a2e-474d-aa00-b8e29c42e5f1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate
• SMILES (Canonical): CC(C1(CCC2(C1(C(CC3C2(CCC4C3(CCC(C4)O)C)O)OC(=O)C)C)O)O)OC(=O)C5=CN=CC=C5
• SMILES (Isomeric): C[C@@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C)C)O)O)OC(=O)C5=CN=CC=C5
• InChI: InChI=1S/C29H41NO8/c1-17(37-24(33)19-6-5-13-30-16-19)27(34)11-12-29(36)26(27,4)23(38-18(2)31)15-22-25(3)9-8-21(32)14-20(25)7-10-28(22,29)35/h5-6,13,16-17,20-23,32,34-36H,7-12,14-15H2,1-4H3/t17-,20-,21-,22+,23+,25-,26+,27+,28-,29+/m0/s1
• InChI Key: KEZGPGRJTLYWJT-WYBBSUFOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₁NO₈
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.28321727 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 1.80

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:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.83%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.37%	90.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	93.19%	85.30%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.18%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.84%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.82%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	87.32%	97.79%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	86.37%	91.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.69%	99.23%
CHEMBL2535	P11166	Glucose transporter	83.78%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.74%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.66%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.63%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.46%	91.07%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.16%	92.95%
CHEMBL5028	O14672	ADAM10	83.10%	97.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.74%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.22%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.16%	100.00%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	80.99%	95.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.93%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%
CHEMBL3524	P56524	Histone deacetylase 4	80.06%	92.97%

Plants that contains it

• Ligularia muliensis
• Ligularia subspicata
• Marsdenia rostrata

Cross-Links

• PubChem: 101306814
• LOTUS: LTS0076142
• wikiData: Q105269753