deoxyaconitine
AlkaPlorer ID: AK005080
Synonym: 'Deoxyaconitine', '3-Deoxyaconitine', '(1alpha,6alpha,14alpha,15alpha,16beta)-8-(acetyloxy)-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate'
IUPAC Name: [(1R,2R,3R,4R,5R,6S,7S,8S,9S,10S,13S,16S,17R,18S)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Structure
SMILES: CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=CC=C7)[C@@H]5[C@](OC(C)=O)([C@H]([C@@H](OC)[C@H]23)[C@H]14)[C@@H](O)[C@@H]6OC
InChI: InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23-,24-,25-,26+,27+,28-,29+,31+,32-,33-,34+/m1/s1
InChIKey: PHASMOUKYDUAOZ-YWTDXKABSA-N
Reference
Studies on the Alkaloids from Aconitum karakolicum Rap. Part II
PubChem CID: 162889776
LOTUS: LTS0173805
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aconitum karakolicum | Aconitum | Ranunculaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 629.7470000000003
TPSA？: 133.22000000000003
MolLogP？: 1.6773000000000018
Number of H-Donors: 2
Number of H-Acceptors: 11
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|