jacobine
AlkaPlorer ID: AK013270
Synonym: '', 'Jacobine'
IUPAC Name: (1R,3'S,4S,6R,7R,17R)-7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
Structure
SMILES: C[C@@H]1C[C@@]2(O[C@H]2C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23
InChI: InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1
InChIKey: IAPHXJRHXBQDQJ-WKMWQDDRSA-N
Reference
Pyrrolizidine alkaloids derived from Senecio jacobaea
PubChem CID: 442741
CAS: 471-14-7
LOTUS: LTS0126233
SuperNatural Ⅲ: SN0140523-05
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Senecio brasiliensis | Senecio | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 351.39900000000006
TPSA？: 88.60000000000001
MolLogP？: 0.4039999999999999
Number of H-Donors: 1
Number of H-Acceptors: 7
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|