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S-EMCA , CAS No.1199796-29-6, Agonist of GPBA receptor

Moligand™

CAS#: 1199796-29-6
Formula: C₂₇H₄₆O₅
Molecular Weight: 450.65
PubChem CID: 45483949

Item Number

S613531

Grouped product items
SKU	Size	Availability	Price	Qty
S613531-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$330.90
S613531-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,070.90

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GPBA receptor Agonist

Basic Description

Synonyms	INT-777\|1199796-29-6\|S-EMCA\|UTD8BCW6B8\|CHEMBL567640\|(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid\|6alp
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	AGONIST
Mechanism of action	Agonist of GPBA receptor

Associated Targets

NR1H4 Tclin Bile acid receptor 0 Activities

Discover Target: NR1H4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALB Tchem Serum albumin 0 Activities

Discover Target: ALB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GPBAR1 Tchem G-protein coupled bile acid receptor 1 2 Activities

Discover Target: GPBAR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Names and Identifiers

IUPAC Name	(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
INCHI	InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
InChi Key	NPBCMXATLRCCLF-IRRLEISYSA-N
Canonical SMILES	CCC1C2CC(CCC2(C3CC(C4(C(C3C1O)CCC4C(C)CC(C)C(=O)O)C)O)C)O
Isomeric SMILES	CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)C[C@H](C)C(=O)O)C)O)C)O
PubChem CID	45483949
Molecular Weight	450.65

CAS Registry No.

PubChem CID

ChEMBL Ligand

RCSB PDB Ligand

GPCRdb Ligand

References

1. Pellicciari R, Gioiello A, Macchiarulo A, Thomas C, Rosatelli E, Natalini B, Sardella R, Pruzanski M, Roda A, Pastorini E et al.. (2009) Discovery of 6alpha-ethyl-23(S)-methylcholic acid (S-EMCA, INT-777) as a potent and selective agonist for the TGR5 receptor, a novel target for diabesity.. J Med Chem, 52 (24): (7958-61). [PMID:20014870]
2. Guo C, Chen WD, Wang YD. (2016) TGR5, Not Only a Metabolic Regulator.. Front Physiol, 7 (3): (646). [PMID:28082913]
3. Li B, Yang N, Li C, Li C, Gao K, Xie X, Dong X, Yang J, Yang Q, Tong Z et al.. (2018) INT-777, a bile acid receptor agonist, extenuates pancreatic acinar cells necrosis in a mouse model of acute pancreatitis.. Biochem Biophys Res Commun, 503 (1): (38-44). [PMID:29859191]

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S-EMCA , CAS No.1199796-29-6, Agonist of GPBA receptor

Basic Description

Associated Targets

NR1H4 Tclin Bile acid receptor 0 Activities

ALB Tchem Serum albumin 0 Activities

GPBAR1 Tchem G-protein coupled bile acid receptor 1 2 Activities

Names and Identifiers

Database links

Certificates

Certificate of Analysis(COA)

Related Documents

References

Solution Calculators

Molarity Calculator

Dilution Calculator

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