Molecule

(2S,3R,4S,5S,6R)-3,5-bis({[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy})-4-hydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aR,6bR,7S,8R,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]

AlkaPlorer ID: AK165796

Synonym: None

IUPAC Name: [(2S,3R,4S,5S,6R)-3,5-bis[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bR,7S,8R,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,8-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Structure

SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@](O)(CO)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6OC[C@](O)(CO)[C@H]6O)CC[C@@]5(C)[C@]4(C)[C@H](O)[C@H](O)[C@H]3C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI: InChI=1S/C64H103NO31/c1-26(69)65-35-44(94-52-40(76)37(73)30(71)20-86-52)38(74)32(21-87-51-39(75)36(72)29(70)19-85-51)91-50(35)92-34-11-12-59(6)33-10-9-27-28-17-57(2,3)13-15-62(28,16-14-60(27,7)61(33,8)47(79)42(78)46(59)58(34,4)5)56(82)96-53-45(95-55-49(81)64(84,23-68)25-89-55)41(77)43(31(18-66)90-53)93-54-48(80)63(83,22-67)24-88-54/h9,28-55,66-68,70-81,83-84H,10-25H2,1-8H3,(H,65,69)/t28-,29-,30+,31+,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,59+,60+,61-,62-,63+,64+/m0/s1

InChIKey: YHLPKULLIREXRD-YXGUKZSPSA-N

Reference

Pursaethosides A−E, Triterpene Saponins from Entada pursaetha

PubChem CID: 162876611

LOTUS: LTS0261124

SuperNatural Ⅲ: SN0450515-01

NPASS: NPC30504

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Griffonia simplicifolia	Griffonia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ardisia crispa	Ardisia	Primulaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Prunus turfosa	Prunus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Viguiera quinqueremis	Viguiera	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Osmundastrum cinnamomeum	Osmundastrum	Osmundaceae	Osmundales	Polypodiopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 1382.504000000001

TPSA？: 504.3300000000002

MolLogP？: -4.901599999999994

Number of H-Donors: 18

Number of H-Acceptors: 31

RingCount: 11

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi