Molecule

Methylpendolmycin

AlkaPlorer ID: AK046696

Synonym: None

IUPAC Name: (10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-9-methyl-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

Structure

SMILES: C=CC(C)(C)C1=C2NC=C3C[C@@H](CO)N=C(O)[C@H]([C@@H](C)CC)N(C)C(=C32)C=C1

InChI: InChI=1S/C23H33N3O2/c1-7-14(3)21-22(28)25-16(13-27)11-15-12-24-20-17(23(4,5)8-2)9-10-18(19(15)20)26(21)6/h8-10,12,14,16,21,24,27H,2,7,11,13H2,1,3-6H3,(H,25,28)/t14-,16-,21-/m0/s1

InChIKey: DALRIICDQKRRFF-HTZUNMPGSA-N

Reference

Characterization of a Single Gene Cluster Responsible for Methylpendolmycin and Pendolmycin Biosynthesis in the Deep Sea Bacterium <i>Marinactinospora thermotolerans</i>

PubChem CID: 44576031

LOTUS: LTS0018470

NPASS: NPC173028

{

NPAtlas: NPA020216

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Nocardiopsis sp.	Nocardiopsis	Nocardiopsaceae	Streptosporangiales	Actinomycetes	Actinomycetota	None	Bacteria
Marinactinospora thermotolerans	Marinactinospora	Nocardiopsaceae	Streptosporangiales	Actinomycetes	Actinomycetota	None	Bacteria

Properties Information

Molecule Weight: 383.5360000000002

TPSA？: 71.85

MolLogP？: 4.355900000000004

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	IC50	50000.0	nM	10.1021/np200399t
Homo sapiens	DU-145	IC50	50000.0	nM	10.1021/np200399t
Homo sapiens	HeLa	IC50	50000.0	nM	10.1021/np200399t
Homo sapiens	MCF7	IC50	50000.0	nM	10.1021/np200399t
Homo sapiens	MDA-MB-231	IC50	50000.0	nM	10.1021/np200399t
Homo sapiens	NCI-H460	IC50	50000.0	nM	10.1021/np200399t
Homo sapiens	SMMC-7721	IC50	50000.0	nM	10.1021/np200399t
Homo sapiens	SW1990	IC50	50000.0	nM	10.1021/np200399t
Rattus norvegicus	Protein kinase C (PKC)	IC50	0.0135	ug.mL-1	10.1021/np50077a040