Molecule

Columbamide B

AlkaPlorer ID: AK000133

Synonym: None

IUPAC Name: [(2S)-3-methoxy-2-[methyl-[(E)-10,16,16-trichlorohexadec-4-enoyl]amino]propyl] acetate

Structure

SMILES: COC[C@@H](COC(C)=O)N(C)C(=O)CC/C=C/CCCCC(Cl)CCCCCC(Cl)Cl

InChI: InChI=1S/C23H40Cl3NO4/c1-19(28)31-18-21(17-30-3)27(2)23(29)16-12-7-5-4-6-9-13-20(24)14-10-8-11-15-22(25)26/h5,7,20-22H,4,6,8-18H2,1-3H3/b7-5+/t20?,21-/m0/s1

InChIKey: JBEYLLUXESVNSE-QOZDHKFNSA-N

Reference

Combining Mass Spectrometric Metabolic Profiling with Genomic Analysis: A Powerful Approach for Discovering Natural Products from Cyanobacteria

PubChem CID: 122183470

LOTUS: LTS0105662

NPASS: NPC477524

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NPAtlas: NPA027273

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 500.9350000000003

TPSA？: 55.84

MolLogP？: 6.281300000000007

Number of H-Donors: 0

Number of H-Acceptors: 4

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cannabinoid CB1 receptor	Ki	410.0	nM	10.1021/acs.jnatprod.5b00301
Homo sapiens	Cannabinoid CB2 receptor	Ki	860.0	nM	10.1021/acs.jnatprod.5b00301
None	Unchecked	Ratio Ki	2.0	None	10.1021/acs.jnatprod.5b00301