Molecule

Lappaconitine

AlkaPlorer ID: AK007615

Synonym: '', 'Lappaconitine'

IUPAC Name: [(1S,2S,3S,4S,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate

Structure

SMILES: CCN1C[C@]2(OC(=O)C3=CC=CC=C3N=C(C)O)CC[C@H](OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC

InChI: InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26-,27+,29-,30+,31+,32+/m1/s1

InChIKey: NWBWCXBPKTTZNQ-QOQRDJBUSA-N

Reference

LAPPACONITINE FROM ACONITUM LAEVE ROYLE

PubChem CID: 90479327

LOTUS: LTS0070828

NPASS: NPC88446

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aconitum japonicum	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aspergillus ochraceus	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Aconitum carmichaelii	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Mundulea chapelieri	Mundulea	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum kusnezoffii	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum ciliare	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 584.7100000000005

TPSA？: 130.28

MolLogP？: 2.871100000000001

Number of H-Donors: 3

Number of H-Acceptors: 9

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402