jacoline
AlkaPlorer ID: AK005607
Synonym: '', 'Jacoline', '(15alpha,20R)-12,15,20-Trihydroxy-15,20-dihydrosenecionan-11,16-dione'
IUPAC Name: (1R,4S,6R,7R,17R)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Structure
SMILES: C[C@@H]1C[C@](O)([C@@H](C)O)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23
InChI: InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1
InChIKey: FMWJEBGSMAOQNN-YLFNNMARSA-N
Reference
Genetic analysis of the concentrations of pyrrolizidine alkaloids in Senecio jacobaea
PubChem CID: 78358487
CAS: 480-76-2
LOTUS: LTS0196510
SuperNatural Ⅲ: SN0089959-04
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Crotalaria micans | Crotalaria | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 369.4140000000001
TPSA？: 116.53000000000002
MolLogP？: -0.6415999999999986
Number of H-Donors: 3
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|