Molecule

Actinomycin Y1

AlkaPlorer ID: AK044541

Synonym: None

IUPAC Name: 2-amino-1-N-[(3R,6S,7S,10S,16S)-7-(chloromethyl)-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(3R,6S,7R,10S,16S,17S,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide

Structure

SMILES: CC1=C2OC3=C(C)C=CC(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@H](C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)[C@@H](O)C[C@@H]5C)=C3N=C2C(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CC(=O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)O[C@@H]2CCl)=C(N)C1=O

InChI: InChI=1S/C61H81ClN12O18/c1-24(2)41-57(85)73-21-32(75)19-34(73)56(84)69(12)22-37(77)71(14)30(10)60(88)91-36(20-62)45(55(83)65-41)68-53(81)39-40(63)49(79)29(9)51-46(39)64-44-33(17-16-27(7)50(44)92-51)52(80)67-43-31(11)90-61(89)47(26(5)6)72(15)38(78)23-70(13)59(87)48-35(76)18-28(8)74(48)58(86)42(25(3)4)66-54(43)82/h16-17,24-26,28,30-31,34-36,41-43,45,47-48,76H,18-23,63H2,1-15H3,(H,65,83)(H,66,82)(H,67,80)(H,68,81)/t28-,30-,31+,34-,35-,36+,41+,42+,43-,45-,47-,48-/m0/s1

InChIKey: PDIWXPNEMYRKFX-JIAPYOCPSA-N

Reference

First Y-type actinomycins from Streptomyces with divergent structure-activity relationships for antibacterial and cytotoxic properties

PubChem CID: 25209722

LOTUS: LTS0265529

SuperNatural Ⅲ: SN0282385-01

NPASS: NPC142808

{

NPAtlas: NPA007759

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Streptomyces sp.	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria

Properties Information

Molecule Weight: 1305.8379999999995

TPSA？: 397.28

MolLogP？: -1.1532599999999995

Number of H-Donors: 6

Number of H-Acceptors: 20

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bacillus spizizenii	Bacillus spizizenii	MIC	0.002	ug.mL-1	10.1021/acs.jnatprod.6b00742
Escherichia coli	Escherichia coli	MIC	9.2	ug.mL-1	10.1021/acs.jnatprod.6b00742
Homo sapiens	A549	EC50	0.135	nM	10.1021/acs.jnatprod.6b00742
Homo sapiens	PC-3	EC50	0.319	nM	10.1021/acs.jnatprod.6b00742
Micrococcus luteus	Micrococcus luteus	MIC	0.003	ug.mL-1	10.1021/acs.jnatprod.6b00742
Mycolicibacterium aurum	Mycolicibacterium aurum	MIC	0.58	ug.mL-1	10.1021/acs.jnatprod.6b00742
Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	4.6	ug.mL-1	10.1021/acs.jnatprod.6b00742
Staphylococcus aureus	Staphylococcus aureus	MIC	0.023	ug.mL-1	10.1021/acs.jnatprod.6b00742
None	Unchecked	MIC	9.2	ug.mL-1	10.1021/acs.jnatprod.6b00742