Molecule

Crassicauline A

AlkaPlorer ID: AK321465

Synonym: None

IUPAC Name: [8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Structure

SMILES: CCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)C5=CC=C(OC)C=C5)C(C(OC)C23)C14

InChI: InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3

InChIKey: GAZDXIGXYWVWQX-UHFFFAOYSA-N

Reference

<i>Aconitum</i>Alkaloid Poisoning Because of Contamination of Herbs by Aconite Roots

PubChem CID: 157539

CAS: 79592-91-9

LOTUS: LTS0093546

COCONUT: CNP0371993.9

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aconitum geniculatum	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota
Aconitum bulleyanum	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum carmichaelii	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum episcopale	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum hemsleyanum	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 643.7740000000003

TPSA？: 122.22000000000004

MolLogP？: 2.7151000000000023

Number of H-Donors: 1

Number of H-Acceptors: 11

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi