Molecule

16alpha-Hydroxyuscharin

AlkaPlorer ID: AK038548

Synonym: ''

IUPAC Name: (1S,3R,5S,7R,9S,10R,12R,14R,15S,18R,19R,20R,22S,23R)-10,20,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde

Structure

SMILES: C[C@@H]1C[C@@]2(N=CCS2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)[C@H](O)C[C@]54O)C[C@H]3O[C@@H]2O1

InChI: InChI=1S/C31H41NO9S/c1-16-11-30(32-7-8-42-30)31(37)26(39-16)40-22-10-18-3-4-20-19(28(18,15-33)13-23(22)41-31)5-6-27(2)25(17-9-24(35)38-14-17)21(34)12-29(20,27)36/h7,9,15-16,18-23,25-26,34,36-37H,3-6,8,10-14H2,1-2H3/t16-,18+,19+,20-,21-,22-,23-,25+,26+,27-,28-,29+,30+,31-/m1/s1

InChIKey: WHPLQBQPUGBPJI-ZHAKUJFNSA-N

Reference

New Cardenolide and Acylated Lignan Glycosides from the Aerial Parts of Asclepias curassavica

PubChem CID: 145954977

LOTUS: LTS0207052

SuperNatural Ⅲ: SN0410533-01

NPASS: NPC33934

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Asclepias curassavica	Asclepias	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Anemone narcissiflora	Anemone	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Calotropis gigantea	Calotropis	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 603.7340000000005

TPSA？: 144.11

MolLogP？: 2.1244999999999994

Number of H-Donors: 3

Number of H-Acceptors: 11

RingCount: 8

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Neurogenic locus notch homolog protein 1	IC50	700.0	nM	10.1021/acs.jnatprod.7b00282
Homo sapiens	Neurogenic locus notch homolog protein 1	Inhibition	nan	%	10.1021/acs.jnatprod.7b00282