Name: Emestrin
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT214320775
Cas No:97816-62-1
常用名:Emestrin
IUPAC:19,23,32-trihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.1^{1,4}.1^{2,24}.1^{12,16}.1^{18,22}.0^{3,9}]dotriaconta-4,7,12,14,16(31),18(30),19,21-octaene-11,27,29-trione
IUPAC:19,23,32-trihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.1^{1,4}.1^{2,24}.1^{12,16}.1^{18,22}.0^{3,9}]dotriaconta-4,7,12,14,16(31),18(30),19,21-octaene-11,27,29-trione
InChI key:UWWYWUMDYAWTKK-UHFFFAOYSA-N

分子式:C27H22N2O10S2
分子量:598.6
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:COc1ccc2cc1Oc1cc(ccc1O)C(O)C13SSC4(C(O)C5=COC=CC(OC2=O)C5N4C1=O)C(=O)N3C |c:29,t:26,THB:33:34:20.19:39.37,40:39:20.19:35.34|
SMILES:COc1ccc2cc1Oc1cc(ccc1O)C(O)C13SSC4(C(O)C5=COC=CC(OC2=O)C5N4C1=O)C(=O)N3C |c:29,t:26,THB:33:34:20.19:39.37,40:39:20.19:35.34|

Emestrin is a mycotoxin originally isolated from E. striata that has antimicrobial, immunomodulatory, and cytotoxic activities.1,2,3,4,5 It is active against the fungi C. albicans and C. neoformans, as well as the bacteria E. coli, S. aureus, and methicillin-resistant S. aureus (MRSA; IC50s = 3.94, 0.6, 2.21, 4.55, and 2.21 μg/ml, respectively).2 Emestrin is a chemokine (C-C motif) receptor 2 (CCR2) antagonist (IC50 = 5.4 μM in a radioligand binding assay using isolated human monocytes).3 Emestrin (0.1 μg/ml) induces apoptosis in HL-60 cells.4 It induces heart, thymus, and liver tissue necrosis in mice when administered at doses ranging from 18 to 30 mg/kg.5

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