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GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	beta-Escin
Molecular formula	C55H86O24
IUPAC name	(2S,3S,4S,5R,6R)-6-[[(4S,6bS,8R,9R)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Molecular weight	1131.27
Hydrogen bond acceptor	24
Hydrogen bond donor	13
XlogP	0.7
Synonyms	SMR000127404 11072-93-8 AS-15594 CHEMBL1875956 Escin, >=95%, powder 805E410 Beta-Aescin, tech. MolPort-006-823-892 AESCINE C55H86O24 Sodium Aescinate,(S) 6805-41-0 b-Aescin Chestnuts extract MLS-0442920.0001 ACT03112 Beta-Aescin, technical grade P998 (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aS,9S,10S,12aR,14aR,14bS)-9-Acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3, AKOS015894943 BDBM80094 cid_16211024 MLS002695979 Aescin [ Show all ]
Inchi Key	AXNVHPCVMSNXNP-YSYFQUGBSA-N
Inchi ID	InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26?,27-,28-,29?,30?,31-,32?,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43?,44+,47+,48-,49-,51?,52-,53?,54-,55?/m1/s1
PubChem CID	16211024
ChEMBL	CHEMBL1875956
IUPHAR	N/A
BindingDB	80094
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
16891	Apelin receptor	P35414	APLNR	Homo sapiens (Human)	380
16892	C-C chemokine receptor type 6	P51684	CCR6	Homo sapiens (Human)	374
16893	C-X-C chemokine receptor type 5	P32302	CXCR5	Homo sapiens (Human)	372

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