16,23-Epoxy-16,28-secosolanid-22(28)-ene-3,20,23,27-tetrol; (3β,5α,20S,23R,25S)-form, 23-Me ether, 3-O-[β-D-glucopyranosyl-(1→2)-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosyl-(1→4)-β-D-galactopyranoside], 27-O-β-D-glucopyranoside
AlkaPlorer ID: AK297623
Synonym: Esculeoside C
IUPAC Name: 2-[[7-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-22-methoxy-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacos-17-en-20-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Structure
SMILES: COC12CC(COC3OC(CO)C(O)C(O)C3O)CN=C1C(C)(O)C1C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC31C)O2
InChI: InChI=1S/C57H93NO29/c1-54-9-7-23(11-22(54)5-6-24-25(54)8-10-55(2)26(24)12-28-47(55)56(3,75)53-57(76-4,87-28)13-21(14-58-53)19-77-48-41(72)37(68)34(65)29(15-59)80-48)79-50-43(74)39(70)44(32(18-62)83-50)84-52-46(86-51-42(73)38(69)35(66)30(16-60)81-51)45(36(67)31(17-61)82-52)85-49-40(71)33(64)27(63)20-78-49/h21-52,59-75H,5-20H2,1-4H3
InChIKey: NSMPUPXEAVIWMS-UHFFFAOYSA-N
Reference
Steroidal Glycosides from the Underground Parts of Solanum sodomaeum
PubChem CID: 73044971
CAS: 886225-73-6
LOTUS: LTS0071202
COCONUT: CNP0261187.3
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Solanum lycopersicum | Solanum | Solanaceae | Solanales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1256.3490000000008
TPSA？: 467.03000000000014
MolLogP？: -6.678100000000026
Number of H-Donors: 17
Number of H-Acceptors: 30
RingCount: 11
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|