Molecule

Shornephine A

AlkaPlorer ID: AK004742

Synonym: None

IUPAC Name: (1R,4S,7S,9S)-4-benzyl-9,14-dihydroxy-1-(2-methylbut-3-en-2-yl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione

Structure

SMILES: C=CC(C)(C)[C@]12NC3=C(O)C=CC=C3[C@@]1(O)C[C@H]1C(=O)O[C@@H](CC3=CC=CC=C3)C(=O)N12

InChI: InChI=1S/C25H26N2O5/c1-4-23(2,3)25-24(31,16-11-8-12-18(28)20(16)26-25)14-17-22(30)32-19(21(29)27(17)25)13-15-9-6-5-7-10-15/h4-12,17,19,26,28,31H,1,13-14H2,2-3H3/t17-,19-,24-,25+/m0/s1

InChIKey: VMKCIRAJEVFSFR-LQTXRJQHSA-N

Reference

Shornephine A: Structure, Chemical Stability, and P-Glycoprotein Inhibitory Properties of a Rare Diketomorpholine from an Australian Marine-Derived <i>Aspergillus</i> sp.

PubChem CID: 10194855

LOTUS: LTS0250291

NPASS: NPC486661

{

NPAtlas: NPA016360

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aspergillus sp. MEXU 27854	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Aspergillus sp.	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 434.4920000000002

TPSA？: 99.1

MolLogP？: 2.6828000000000003

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	Activity	nan	None	10.1021/acs.jnatprod.7b00331
Homo sapiens	A549	IC50	50000.0	nM	10.1021/acs.jnatprod.7b00331
Homo sapiens	A549	Inhibition	nan	%	10.1021/acs.jnatprod.7b00331
Homo sapiens	HCT-116	IC50	50000.0	nM	10.1021/acs.jnatprod.7b00331
Homo sapiens	MDA-MB-231	Activity	nan	None	10.1021/acs.jnatprod.7b00331
Homo sapiens	MDA-MB-231	IC50	50000.0	nM	10.1021/acs.jnatprod.7b00331
Homo sapiens	MDA-MB-231	Inhibition	nan	%	10.1021/acs.jnatprod.7b00331
Homo sapiens	SAOS-2	Activity	nan	None	10.1021/acs.jnatprod.7b00331
Homo sapiens	U2OS	Activity	nan	None	10.1021/acs.jnatprod.7b00331
Homo sapiens	U2OS	IC50	50000.0	nM	10.1021/acs.jnatprod.7b00331
None	Unchecked	Activity	nan	None	10.1021/acs.jnatprod.7b00331
None	Unchecked	Inhibition	nan	%	10.1021/acs.jnatprod.7b00331