Molecule

UNPD153131

AlkaPlorer ID: AK091424

Synonym: None

IUPAC Name: [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate

Structure

SMILES: CC(C)=CCC1=C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CC=C(C)C)=CC(C(=O)OC[C@H]2CCN3CCC[C@@H]23)=C1

InChI: InChI=1S/C36H53NO12/c1-19(2)7-9-21-14-24(34(44)45-17-23-11-13-37-12-5-6-25(23)37)15-22(10-8-20(3)4)32(21)48-36-33(28(40)26(39)18-46-36)49-35-31(43)30(42)29(41)27(16-38)47-35/h7-8,14-15,23,25-31,33,35-36,38-43H,5-6,9-13,16-18H2,1-4H3/t23-,25+,26+,27-,28+,29-,30+,31-,33-,35+,36+/m1/s1

InChIKey: UUYBNFMMBCGDGF-PWHYGFEJSA-N

Reference

Sesquiterpene lactones from Sonchus macrocarpus

PubChem CID: 72698098

NPASS: NPC87653

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Alnus alnobetula	Alnus	Betulaceae	Fagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Staehelina dubia	Staehelina	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cornus florida	Cornus	Cornaceae	Cornales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Litsea wightiana	Litsea	Lauraceae	Laurales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cousinia piptocephala	Cousinia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Tetraneuris linearifolia	Tetraneuris	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Teucrium corymbosum	Teucrium	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Swartzia laevicarpa	Swartzia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vespertilio sinensis	Vespertilio	Vespertilionidae	Chiroptera	Mammalia	Chordata	Metazoa	Eukaryota
Streptomyces natalensis	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Suriana maritima	Suriana	Surianaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cirsium lineare	Cirsium	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Liparis nervosa	Liparis	Orchidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Bencomia caudata	Bencomia	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Hypericum yezoense	Hypericum	Hypericaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 691.8149999999998

TPSA？: 187.84

MolLogP？: 0.9871000000000024

Number of H-Donors: 6

Number of H-Acceptors: 13

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi