Molecule

5-chlorosclerotiamide

AlkaPlorer ID: AK089741

Synonym: None

IUPAC Name: (1'R,3R,7'S,9'S,12'S)-5-chloro-12'-hydroxy-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione

Structure

SMILES: CC1(C)C=CC2=C(O1)C(Cl)=CC1=C2N=C(O)[C@@]12[C@H](O)[C@@]13N=C(O)[C@]4(CCCN4C1=O)C[C@H]3C2(C)C

InChI: InChI=1S/C26H28ClN3O5/c1-22(2)8-6-12-16-13(10-14(27)17(12)35-22)25(20(33)28-16)18(31)26-15(23(25,3)4)11-24(19(32)29-26)7-5-9-30(24)21(26)34/h6,8,10,15,18,31H,5,7,9,11H2,1-4H3,(H,28,33)(H,29,32)/t15-,18-,24-,25-,26+/m0/s1

InChIKey: TVZRVAVYSDCSKC-ZUTUFOHQSA-N

Reference

Alkaloids from the Deep-Sea-Derived Fungus <i>Aspergillus westerdijkiae</i> DFFSCS013

PubChem CID: 71712814

LOTUS: LTS0122341

NPASS: NPC49583

{

NPAtlas: NPA014914

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aspergillus westerdijkiae	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
None	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
None	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 497.9790000000004

TPSA？: 114.95

MolLogP？: 3.854300000000003

Number of H-Donors: 3

Number of H-Acceptors: 5

RingCount: 8

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	IC50	10000.0	nM	10.1021/np400132m
Homo sapiens	HL-60	IC50	10000.0	nM	10.1021/np400132m
Homo sapiens	K562	IC50	44000.0	nM	10.1021/np400132m
Homo sapiens	MCF7	IC50	10000.0	nM	10.1021/np400132m