Molecule

Rostratin A

AlkaPlorer ID: AK005726

Synonym: None

IUPAC Name: (1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,8,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,12-dione

Structure

SMILES: O=C1N2[C@H]3[C@H](C[C@]24SS[C@]12C[C@H]1[C@@H]([C@@H](O)CC[C@@H]1O)N2C4=O)[C@@H](O)CC[C@@H]3O

InChI: InChI=1S/C18H24N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h7-14,21-24H,1-6H2/t7-,8-,9+,10+,11+,12+,13+,14+,17-,18-/m1/s1

InChIKey: UJDXMQJEYGMBMN-FQPNBHNHSA-N

Reference

Isolation and Structure Assignments of Rostratins A−D, Cytotoxic Disulfides Produced by the Marine-Derived Fungus Exserohilum rostratum

PubChem CID: 11293291

LOTUS: LTS0276134

SuperNatural Ⅲ: SN0371916-01

NPASS: NPC271115

{

NPAtlas: NPA011389

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Phoma sp. OUCMDZ-1847	Phoma	Didymellaceae	Pleosporales	Dothideomycetes	Ascomycota	Fungi	Eukaryota
Exserohilum rostratum	Exserohilum	Pleosporaceae	Pleosporales	Dothideomycetes	Ascomycota	Fungi	Eukaryota
Reticulitermes virginicus	Reticulitermes	Rhinotermitidae	Blattodea	Insecta	Arthropoda	Metazoa	Eukaryota
Fleroya rubrostipulata	Fleroya	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Euphorbia peplus	Euphorbia	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Epicoccum nigrum	Epicoccum	Didymellaceae	Pleosporales	Dothideomycetes	Ascomycota	Fungi	Eukaryota
Cremastosperma microcarpum	Cremastosperma	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 428.5320000000002

TPSA？: 121.54000000000002

MolLogP？: -0.7470000000000006

Number of H-Donors: 4

Number of H-Acceptors: 8

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A2780	Inhibition	nan	%	10.1021/np1000895
Homo sapiens	A549	Activity	nan	None	10.1021/np400802d
Homo sapiens	A549	Inhibition	nan	%	10.1021/np1000895
Homo sapiens	Bel-7402	Inhibition	nan	%	10.1021/np1000895
Homo sapiens	BGC-823	Inhibition	nan	%	10.1021/np1000895
Homo sapiens	HCT-116	Activity	nan	None	10.1021/np400802d
Homo sapiens	HCT-116	IC50	9000.0	nM	10.1021/np049920b
Homo sapiens	HCT-116	Inhibition	nan	%	10.1021/np1000895
Homo sapiens	HCT-8	Inhibition	nan	%	10.1021/np1000895
Homo sapiens	HL-60	Activity	nan	None	10.1021/np400802d
Homo sapiens	K562	Activity	nan	None	10.1021/np400802d
Homo sapiens	MGC-803	Activity	nan	None	10.1021/np400802d