Molecule

methyl[2-(2-{12,14,14-trimethyl-8-[2-(methylamino)ethyl]-1-azatetracyclo[7.7.0.0²,?.0¹?,¹?]hexadeca-2,4,6,8,11-pentaen-16-yl}-1H-indol-3-yl)ethyl]amine

AlkaPlorer ID: AK092675

Synonym: None

IUPAC Name: 2-[2-[(6R,6aS,10aS)-7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N-methylethanamine

Structure

SMILES: CNCCC1=C([C@H]2[C@H]3[C@H](C=C(C)CC3(C)C)C3=C(CCNC)C4=CC=CC=C4N32)NC2=CC=CC=C12

InChI: InChI=1S/C32H40N4/c1-20-18-25-28(32(2,3)19-20)31(29-23(14-16-33-4)21-10-6-8-12-26(21)35-29)36-27-13-9-7-11-22(27)24(30(25)36)15-17-34-5/h6-13,18,25,28,31,33-35H,14-17,19H2,1-5H3/t25-,28+,31+/m0/s1

InChIKey: FBZQUXDSJCSNQP-BOBPPRSMSA-N

Reference

Spermacoceine, a bis-indole alkaloid from Borreria verticillata

PubChem CID: 57412092

LOTUS: LTS0042800

NPASS: NPC14062

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Centaurea hyssopifolia	Centaurea	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Diospyros candolleana	Diospyros	Ebenaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Rubus chingii	Rubus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cladonia pleurota	Cladonia	Cladoniaceae	Lecanorales	Lecanoromycetes	Ascomycota	Fungi	Eukaryota
Flindersia acuminata	Flindersia	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 480.7000000000001

TPSA？: 44.78

MolLogP？: 6.325400000000006

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Plasmodium falciparum	Plasmodium falciparum	IC50	80.0	nM	10.1016/j.ejmech.2019.07.019
Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	2800.0	nM	10.1016/j.bmc.2019.115185