Molecule

Valinomycin

AlkaPlorer ID: AK317320

Synonym: None

IUPAC Name: 6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nona(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

Structure

SMILES: CC1OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C1O

InChI: InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)

InChIKey: FCFNRCROJUBPLU-UHFFFAOYSA-N

Reference

Antineoplastic Agents. 570. Isolation and Structure Elucidation of Bacillistatins 1 and 2 from a Marine <i>Bacillus silvestris</i><sup>,</sup>

PubChem CID: 5649

CAS: 2001-95-8

LOTUS: LTS0120154

COCONUT: CNP0205805.6

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Streptomyces cyaneofuscatus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Streptomyces tsusimaensis	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria

Properties Information

Molecule Weight: 1111.338

TPSA？: 353.34000000000003

MolLogP？: 7.385100000000014

Number of H-Donors: 6

Number of H-Acceptors: 18

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Acinetobacter baumannii	Acinetobacter baumannii	MIC	10000.0	nM	10.6019/CHEMBL4296183
Candida albicans	Candida albicans	MIC	625.0	nM	10.6019/CHEMBL4296183
Cryptococcus neoformans	Cryptococcus neoformans	MIC	10000.0	nM	10.6019/CHEMBL4296183
Equus caballus	Ferritin light chain	Potency	12589.3	nM	None
Escherichia coli	Escherichia coli	MIC	10000.0	nM	10.6019/CHEMBL4296183
Homo sapiens	786-0	GI50	0.1	nM	None
Homo sapiens	A498	GI50	2.5	nM	None
Homo sapiens	A549	GI50	3.963	nM	None
Homo sapiens	ACHN	GI50	0.1	nM	None
Homo sapiens	Arachidonate 12-lipoxygenase	Potency	25118.9	nM	None
Homo sapiens	Arachidonate 15-lipoxygenase	Potency	19952.6	nM	None
Homo sapiens	Arachidonate 15-lipoxygenase, type II	Potency	39810.7	nM	None
Homo sapiens	ATPase family AAA domain-containing protein 5	Potency	25.0	nM	None
Homo sapiens	ATPase family AAA domain-containing protein 5	Potency	35.4	nM	None
Homo sapiens	ATPase family AAA domain-containing protein 5	Potency	79.2	nM	None
Homo sapiens	ATPase family AAA domain-containing protein 5	Potency	223.2	nM	None
Homo sapiens	BT-549	GI50	0.1	nM	None
Homo sapiens	CAKI-1	GI50	2.877	nM	None
Homo sapiens	CCRF-CEM	GI50	3.199	nM	None
Homo sapiens	Cellular tumor antigen p53	Potency	100.0	nM	None
Homo sapiens	Cellular tumor antigen p53	Potency	199.5	nM	None
Homo sapiens	COLO 205	GI50	2.5	nM	None
Homo sapiens	Cytochrome P450 3A4	Potency	12589.3	nM	None
Homo sapiens	DLD-1	GI50	3.258	nM	None
Homo sapiens	DMS-114	GI50	2.5	nM	None
Homo sapiens	DMS-273	GI50	2.5	nM	None
Homo sapiens	DU-145	GI50	0.1023	nM	None
Homo sapiens	EKVX	GI50	19.82	nM	None
Homo sapiens	HCC 2998	GI50	2.564	nM	None
Homo sapiens	HCT-116	GI50	3.221	nM	None
Homo sapiens	HCT-15	GI50	3.404	nM	None
Homo sapiens	HEK293	CC50	10000.0	nM	10.6019/CHEMBL4296183
Homo sapiens	HL-60	GI50	2.748	nM	None
Homo sapiens	HOP-18	GI50	33.73	nM	None
Homo sapiens	HOP-62	GI50	2.5	nM	None
Homo sapiens	HOP-92	GI50	2.553	nM	None
Homo sapiens	HT-29	GI50	2.5	nM	None
Homo sapiens	Huh-7	CC50	10000.0	nM	10.1073/pnas.0802982105
Homo sapiens	IGROV-1	GI50	2.754	nM	None
Homo sapiens	K562	GI50	2.992	nM	None
Homo sapiens	KM12	GI50	2.716	nM	None
Homo sapiens	KM-20L2	GI50	3.396	nM	None
Homo sapiens	LOX IMVI	GI50	5.383	nM	None
Homo sapiens	M14	GI50	0.1	nM	None
Homo sapiens	M19-MEL	GI50	3.673	nM	None
Homo sapiens	Malme-3M	GI50	2.5	nM	None
Homo sapiens	MCF7	GI50	2.5	nM	None
Homo sapiens	MDA-MB-231	GI50	0.1	nM	None
Homo sapiens	MDA-MB-435	GI50	0.1	nM	None
Homo sapiens	MDA-N	GI50	0.1	nM	None
Homo sapiens	Menin/Histone-lysine N-methyltransferase MLL	Potency	1995.3	nM	None
Homo sapiens	MOLT-4	GI50	2.5	nM	None
Homo sapiens	NCI/ADR-RES	GI50	7.278	nM	None
Homo sapiens	NCI-H226	GI50	3.999	nM	None
Homo sapiens	NCI-H23	GI50	2.5	nM	None
Homo sapiens	NCI-H322M	GI50	3.597	nM	None
Homo sapiens	NCI-H460	GI50	2.786	nM	None
Homo sapiens	NCI-H522	GI50	2.5	nM	None
Homo sapiens	OVCAR-3	GI50	2.5	nM	None
Homo sapiens	OVCAR-4	GI50	2.5	nM	None
Homo sapiens	OVCAR-5	GI50	5.508	nM	None
Homo sapiens	OVCAR-8	GI50	2.5	nM	None
Homo sapiens	PC-3	GI50	0.1	nM	None
Homo sapiens	RPMI-8226	GI50	2.5	nM	None
Homo sapiens	RXF 393	GI50	3.236	nM	None
Homo sapiens	SF-268	GI50	3.141	nM	None
Homo sapiens	SF-295	GI50	2.5	nM	None
Homo sapiens	SF-539	GI50	3.327	nM	None
Homo sapiens	SK-MEL-2	GI50	2.877	nM	None
Homo sapiens	SK-MEL-28	GI50	2.5	nM	None
Homo sapiens	SK-MEL-5	GI50	15.78	nM	None
Homo sapiens	SK-OV-3	GI50	3.258	nM	None
Homo sapiens	SN12C	GI50	2.729	nM	None
Homo sapiens	SN12K1	GI50	2.812	nM	None
Homo sapiens	SNB-19	GI50	3.491	nM	None
Homo sapiens	SNB-75	GI50	3.006	nM	None
Homo sapiens	SNB-78	GI50	3.908	nM	None
Homo sapiens	SR	GI50	0.1	nM	None
Homo sapiens	Survival motor neuron protein	Potency	6.3	nM	None
Homo sapiens	Survival motor neuron protein	Potency	20.0	nM	None
Homo sapiens	SW-620	GI50	2.5	nM	None
Homo sapiens	T47D	GI50	0.1	nM	None
Homo sapiens	TK-10	GI50	0.1	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	163.6	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	177.3	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	206.0	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	223.2	nM	None
Homo sapiens	U-251	GI50	2.5	nM	None
Homo sapiens	UACC-257	GI50	2.5	nM	None
Homo sapiens	UACC-62	GI50	2.5	nM	None
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 1	Potency	89125.1	nM	None
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 2	Potency	12589.3	nM	None
Homo sapiens	UO-31	GI50	2.805	nM	None
Homo sapiens	XF498	GI50	2.5	nM	None
Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	10000.0	nM	10.6019/CHEMBL4296183
Mus musculus	Nuclear receptor ROR-gamma	Potency	251.2	nM	None
Mus musculus	Nuclear receptor ROR-gamma	Potency	562.3	nM	None
Mus musculus	P388	GI50	2.5	nM	None
Mus musculus	P388/ADR	GI50	3.963	nM	None
Plasmodium falciparum	Plasmodium falciparum	EC50	11.73	nM	10.1073/pnas.0802982105
Plasmodium falciparum	Plasmodium falciparum	EC50	91.6	nM	10.1073/pnas.0802982105
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	10000.0	nM	10.6019/CHEMBL4296183
Staphylococcus aureus	Staphylococcus aureus	MIC	10000.0	nM	10.6019/CHEMBL4296183
None	Unchecked	IFI	27.71	%	10.1073/pnas.0802982105
None	Unchecked	Potency	125.9	nM	None
None	Unchecked	Potency	316.2	nM	None
None	Unchecked	Potency	891.3	nM	None
None	Unchecked	Potency	3548.1	nM	None
None	Unchecked	Potency	28183.8	nM	None
None	Unchecked	Potency	89125.1	nM	None