jacoline
AlkaPlorer ID: AK005604
Synonym: '', 'Jacoline', '(15alpha,20R)-12,15,20-Trihydroxy-15,20-dihydrosenecionan-11,16-dione'
IUPAC Name: (1S,4R,6S,7S,17R)-4,7-dihydroxy-4-[(1S)-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](O)[C@]1(O)C[C@H](C)[C@](C)(O)C(=O)OCC2=CCN3CC[C@H](OC1=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+/m0/s1
InChIKey: FMWJEBGSMAOQNN-CLHHERIESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Jacobaea vulgaris | Jacobaea | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 369.41400000000016
TPSA？: 116.53
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 |
|---|