Molecule

Colletopeptide A

AlkaPlorer ID: AK120631

Synonym: None

IUPAC Name: (3S,6R,9R,10R,12S)-6-benzyl-3-[(2S)-butan-2-yl]-10-hydroxy-12-[(2S,7R)-7-hydroxyoctan-2-yl]-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione

Structure

SMILES: CC[C@H](C)[C@H]1C(=O)O[C@H]([C@@H](C)CCCC[C@@H](C)O)C[C@@H](O)[C@@H](C)C(O)=N[C@H](CC2=CC=CC=C2)C(=O)N1C

InChI: InChI=1S/C30H48N2O6/c1-7-19(2)27-30(37)38-26(20(3)13-11-12-14-21(4)33)18-25(34)22(5)28(35)31-24(29(36)32(27)6)17-23-15-9-8-10-16-23/h8-10,15-16,19-22,24-27,33-34H,7,11-14,17-18H2,1-6H3,(H,31,35)/t19-,20-,21+,22+,24+,25+,26-,27-/m0/s1

InChIKey: CBHIZUMFCYMQFI-HDFLJASASA-N

Reference

Colletopeptides A–D, Anti-inflammatory Cyclic Tridepsipeptides from the Plant Endophytic Fungus <i>Colletotrichum</i> sp. S8

PubChem CID: 145720957

LOTUS: LTS0253610

NPASS: NPC487265

{

NPAtlas: NPA025188

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Colletotrichum sp. S8	Colletotrichum	Glomerellaceae	Glomerellales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 532.7220000000001

TPSA？: 119.66

MolLogP？: 4.317100000000004

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Aeromonas hydrophila	Aeromonas hydrophila	Activity	nan	None	10.1021/acs.jnatprod.8b00829
Bacillus subtilis	Bacillus subtilis	Activity	nan	None	10.1021/acs.jnatprod.8b00829
Escherichia coli	Escherichia coli	Activity	nan	None	10.1021/acs.jnatprod.8b00829
Homo sapiens	A549	Activity	nan	None	10.1021/acs.jnatprod.8b00829
Homo sapiens	HaCaT	Activity	nan	None	10.1021/acs.jnatprod.1c01102
Homo sapiens	HCT-116	Activity	nan	None	10.1021/acs.jnatprod.8b00829
Homo sapiens	HeLa	Activity	nan	None	10.1021/acs.jnatprod.8b00829
Homo sapiens	HepG2	Activity	nan	None	10.1021/acs.jnatprod.8b00829
Homo sapiens	Histone deacetylase	Inhibition	nan	%	10.1021/acs.jnatprod.8b00829
Homo sapiens	MDA-MB-231	Activity	nan	None	10.1021/acs.jnatprod.8b00829
Homo sapiens	Mesenchymal stem cells	Activity	123.0	%	10.1021/acs.jnatprod.1c01102
Homo sapiens	Mesenchymal stem cells	Activity	nan	None	10.1021/acs.jnatprod.1c01102
Homo sapiens	Mesenchymal stem cells	EC50	22700.0	nM	10.1021/acs.jnatprod.1c01102
Mus musculus	NF-kappa-B inhibitor alpha	Inhibition	nan	%	10.1021/acs.jnatprod.8b00829
Mus musculus	RAW264.7	IC50	8300.0	nM	10.1021/acs.jnatprod.8b00829
Mus musculus	RAW264.7	Inhibition	nan	%	10.1021/acs.jnatprod.8b00829
Mus musculus	Transcription factor p65	Inhibition	nan	%	10.1021/acs.jnatprod.8b00829
Staphylococcus aureus	Staphylococcus aureus	Activity	nan	None	10.1021/acs.jnatprod.8b00829