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Esculeoside C

AlkaPlorer ID: AK061489

Synonym: ''

IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1S,2R,5S,7S,10S,11S,14S,15R,16S,20S,22R,24S)-7-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-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: CO[C@@]12C[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CN=C1[C@@](C)(O)[C@H]1[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2

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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/t21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46+,47-,48+,49-,50+,51-,52-,54-,55-,56-,57+/m0/s1

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InChIKey: NSMPUPXEAVIWMS-JQSDLFQUSA-N

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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

Metabolism Information