Molecule

Phaeosphaeride A

AlkaPlorer ID: AK009059

Synonym: None

IUPAC Name: (2S,3R,4S)-3,4-dihydroxy-6-methoxy-3-methyl-7-methylidene-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-5-one

SMILES: C=C1C2=C(C(=O)N1OC)[C@H](O)[C@@](C)(O)[C@H](CCCCC)O2

InChI: InChI=1S/C15H23NO5/c1-5-6-7-8-10-15(3,19)13(17)11-12(21-10)9(2)16(20-4)14(11)18/h10,13,17,19H,2,5-8H2,1,3-4H3/t10-,13-,15-/m0/s1

InChIKey: PQXBZFLVJGBOAD-XEGUGMAKSA-N

PubChem CID: 122195118

LOTUS: LTS0224722

{

NPAtlas: NPA015661

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Cirsium arvense	Cirsium	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 297.35100000000006

TPSA？: 79.23

MolLogP？: 1.2487999999999997

Number of H-Donors: 2

Number of H-Acceptors: 5

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	Activity	nan	None	10.1016/j.bmcl.2015.10.048
Homo sapiens	A549	EC50	46000.0	nM	10.1016/j.bmcl.2015.10.048
Homo sapiens	A549	IC50	41000.0	nM	10.1016/j.bmcl.2018.11.003
Homo sapiens	HCT-116	IC50	44000.0	nM	10.1016/j.bmcl.2018.11.003
Homo sapiens	Jurkat	IC50	10000.0	nM	10.1016/j.bmcl.2018.11.003
Homo sapiens	K562	IC50	20000.0	nM	10.1016/j.bmcl.2018.11.003
Homo sapiens	MCF7	IC50	20000.0	nM	10.1016/j.bmcl.2018.11.003
Homo sapiens	NCI-H929	IC50	6500.0	nM	10.1016/j.bmcl.2018.11.003
Homo sapiens	PC-3	IC50	32000.0	nM	10.1016/j.bmcl.2018.11.003
Homo sapiens	RPMI-8226	IC50	9300.0	nM	10.1016/j.bmcl.2018.11.003
Homo sapiens	Signal transducer and activator of transcription 3	IC50	610000.0	nM	10.1016/j.bmcl.2015.10.048
Homo sapiens	Signal transducer and activator of transcription 3	IC50	610000.0	nM	10.1016/j.bmcl.2018.11.003
Homo sapiens	THP-1	IC50	19000.0	nM	10.1016/j.bmcl.2018.11.003
None	HEF	IC50	19000.0	nM	10.1016/j.bmcl.2018.11.003
None	NON-PROTEIN TARGET	EC50	6700.0	nM	10.1016/j.bmcl.2015.10.048