(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate
AlkaPlorer ID: AK151844
Synonym: None
IUPAC Name: [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-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@H]6[C@H](OC(=O)C7=CC=CC=C7)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14
InChI: InChI=1S/C31H43NO6/c1-5-32-16-29(17-35-2)12-11-24(37-4)31-20-13-19-22(36-3)15-30(34,21(27(31)32)14-23(29)31)25(20)26(19)38-28(33)18-9-7-6-8-10-18/h6-10,19-27,34H,5,11-17H2,1-4H3/t19-,20-,21+,22+,23-,24+,25-,26+,27-,29+,30+,31-/m1/s1
InChIKey: NDYOWPIMXBSPHT-NZHJJDCUSA-N
Reference
C19-diterpenoid alkaloids of Aconitum kongboense
PubChem CID: 95371484
LOTUS: LTS0240284
SuperNatural Ⅲ: SN0242837-03
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aconitum kongboense | Aconitum | Ranunculaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 525.6860000000003
TPSA？: 77.46000000000001
MolLogP？: 3.395900000000002
Number of H-Donors: 1
Number of H-Acceptors: 7
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|