Spiganthine
AlkaPlorer ID: AK049735
Synonym: None
IUPAC Name: [(1R,2R,3S,6S,7R,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7-(hydroxymethyl)-3,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-3-carboxylate
Structure
SMILES: CC(C)[C@@]1(O)[C@@H](OC(=O)C2=CNC=C2)[C@@]2(O)[C@@]3(CO)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C
InChI: InChI=1S/C25H35NO10/c1-12(2)22(32)17(35-16(29)14-6-8-26-9-14)23(33)19(11-27)10-21(31)18(22,4)25(23,34)24(36-21)15(28)13(3)5-7-20(19,24)30/h6,8-9,12-13,15,17,26-28,30-34H,5,7,10-11H2,1-4H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1
InChIKey: CAJJMEFYDCCPAX-SFEDZAPPSA-N
Reference
Spiganthine, the Cardioactive Principle of Spigelia anthelmia
PubChem CID: 12041874
LOTUS: LTS0105275
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Spigelia anthelmia | Spigelia | Loganiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 509.5520000000003
TPSA？: 192.93
MolLogP？: -1.2151999999999987
Number of H-Donors: 8
Number of H-Acceptors: 10
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/np50121a019 |
| None | NON-PROTEIN TARGET | EC50 | 60.0 | nM | 10.1021/np50121a019 |