ERT

METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO-HEXOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-CARBOXYLATE

Created:	2004-07-06
Last modified:	2021-03-01

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2 entries where ERT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	80
Chiral Atom Count	7
Bond Count	84
Aromatic Bond Count	12

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Chemical Component Summary
Name	METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO-HEXOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-CARBOXYLATE
Synonyms	4-METHOXY-E-RHODOMYCIN T
Systematic Name (OpenEye OEToolkits)	methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-dimethylamino-5-hydroxy-6-methyl-oxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Formula	C₃₁ H₃₇ N O₁₁
Molecular Weight	599.626
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C(C(=O)OC)C(O)(CC5OC4OC(C(O)C(N(C)C)C4)C)CC
SMILES	CACTVS	3.341	CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O)[CH](C)O2)N(C)C)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3[CH]1C(=O)OC
SMILES	OpenEye OEToolkits	1.5.0	CCC1(CC(c2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)C1C(=O)OC)OC5CC(C(C(O5)C)O)N(C)C)O
Canonical SMILES	CACTVS	3.341	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3[C@H]1C(=O)OC
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@]1(C[C@@H](c2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)[C@H]1C(=O)OC)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O
InChI	InChI	1.03	InChI=1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18-,24-,25+,31+/m0/s1
InChIKey	InChI	1.03	XSSVYBYWQBNYOH-QJIXERIWSA-N

Drug Info: DrugBank

DrugBank ID	DB03199
Name	4-Methoxy-E-Rhodomycin T
Groups	experimental
Synonyms	4-Methoxy-E-Rhodomycin T

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Carminomycin 4-O-methyltransferase	MTAEPTVAARPQQIDALRTLIRLGSLHTPMVVRTAATLRLVDHILAGART...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682