Molecule

Discarine B

AlkaPlorer ID: AK296813

Synonym: None

IUPAC Name: 2-(dimethylamino)-N-[7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylpentanamide

Structure

SMILES: CCC(C)C(C(O)=NC1C(O)=NC(CC2=CNC3=CC=CC=C23)C(O)=NC=CC2=CC=C(C=C2)OC1C(C)C)N(C)C

InChI: InChI=1S/C33H43N5O4/c1-7-21(4)29(38(5)6)33(41)37-28-30(20(2)3)42-24-14-12-22(13-15-24)16-17-34-31(39)27(36-32(28)40)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,39)(H,36,40)(H,37,41)

InChIKey: SCJZVYYNGPHJMK-UHFFFAOYSA-N

Reference

Metabolites from roots of Colubrina greggii var. yucatanensis and evaluation of their antiprotozoan, cytotoxic and antiproliferative activities

PubChem CID: 3084627

CAS: 36211-11-7

LOTUS: LTS0060226

COCONUT: CNP0240225.2

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Discaria	Rhamnaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ceanothus sanguineus	Ceanothus	Rhamnaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Discaria americana	Discaria	Rhamnaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ceanothus integerrimus	Ceanothus	Rhamnaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 573.738

TPSA？: 126.03

MolLogP？: 6.381300000000006

Number of H-Donors: 4

Number of H-Acceptors: 5

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi