Molecule

None

AlkaPlorer ID: AK321933

Synonym: None

IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Structure

SMILES: C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[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]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

InChI: InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(53)33(51)31(49)21(3)56-40)37(55)38(29(18-48)59-42)60-41-36(54)34(52)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1

InChIKey: KNLOWJPFLKGYGQ-YIKYYZBWSA-N

Reference

PubChem CID: 76318695

NPASS: NPC4238

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Lilium longiflorum	Lilium	Liliaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Xanthorrhoea preissii	Xanthorrhoea	Asphodelaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lupinus multiflorus	Lupinus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Crepis rubra	Crepis	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 884.07

TPSA？: 258.71

MolLogP？: -0.2128999999999921

Number of H-Donors: 10

Number of H-Acceptors: 17

RingCount: 9

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Botrytis cinerea	Botrytis cinerea	GI	None	None	10.1021/jf200093q