Spirosolan-3-ol; (3β,5α,22S,25S)-form, 3-O-[β-D-Glucopyranosyl-(1→2)-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyanosyl-(1→4)-β-D-galactopyranoside]
AlkaPlorer ID: AK314052
Synonym: Sisunine, Neotomatine
IUPAC Name: 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Structure
SMILES: CC1CCC2(NC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
InChI: InChI=1S/C51H85NO22/c1-20-7-12-51(52-15-20)21(2)32-27(74-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)66-45-41(65)38(62)42(31(19-56)70-45)71-48-44(73-47-40(64)37(61)34(58)29(17-54)68-47)43(35(59)30(18-55)69-48)72-46-39(63)36(60)33(57)28(16-53)67-46/h20-48,52-65H,5-19H2,1-4H3
InChIKey: QEZIZZSOADJKHZ-UHFFFAOYSA-N
Reference
The glycoalkaloids of Solanum demissum
PubChem CID: 158827
CAS: 85547-35-9
LOTUS: LTS0128185
COCONUT: CNP0168523.2
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Solanum acaule | Solanum | Solanaceae | Solanales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Solanum | Solanaceae | Solanales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Solanum | Solanaceae | Solanales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1064.2260000000003
TPSA？: 358.09000000000003
MolLogP？: -3.336399999999986
Number of H-Donors: 14
Number of H-Acceptors: 23
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|