Molecule

FR901459

AlkaPlorer ID: AK104388

Synonym: None

IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,12,15,19,25,28-octamethyl-6,9,18,21,24-pentakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Structure

SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(O)=N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

InChI: InChI=1S/C62H111N11O13/c1-24-25-26-39(14)52(76)51-57(81)67-49(42(17)74)61(85)68(18)32-48(75)69(19)45(29-35(6)7)55(79)65-43(27-33(2)3)59(83)71(21)46(30-36(8)9)54(78)63-40(15)53(77)64-41(16)58(82)70(20)47(31-37(10)11)56(80)66-44(28-34(4)5)60(84)72(22)50(38(12)13)62(86)73(51)23/h24-25,33-47,49-52,74,76H,26-32H2,1-23H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)(H,67,81)/b25-24+/t39-,40+,41-,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1

InChIKey: RXQFIJPCAOCJDB-FMOTYOMISA-N

Reference

FR901459, a novel immunosuppressant isolated from Stachybotrys chartarum No. 19392. Taxonomy of the producing organism, fermentation, isolation, physico-chemical properties and biological activities.

PubChem CID: 9833558

LOTUS: LTS0134258

SuperNatural Ⅲ: SN0338014-02

{

NPAtlas: NPA017365

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Stachybotrys chartarum	Stachybotrys	Stachybotryaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 1218.6339999999989

TPSA？: 325.27

MolLogP？: 6.489200000000022

Number of H-Donors: 7

Number of H-Acceptors: 13

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Hepacivirus hominis	Hepatitis C virus	EC50	0.096	ug.mL-1	10.1016/j.bmcl.2020.127251
Mus musculus	Splenocyte	IC50	0.026	ug.mL-1	10.1016/j.bmcl.2020.127251
Mus musculus	Splenocyte	IC50	0.026	ug.mL-1	10.1016/j.bmcl.2020.127308
None	ADMET	AUC	140.0	ng.hr.mL-1	10.1016/j.bmcl.2020.127308
None	ADMET	F	4.3	%	10.1016/j.bmcl.2020.127308
None	No relevant target	Solubility	6.5	ug.mL-1	10.1016/j.bmcl.2020.127308
None	Unchecked	EC50	0.096	ug.mL-1	10.1016/j.bmcl.2020.127308
None	Unchecked	EC50	0.37	ug.mL-1	10.1016/j.bmcl.2020.127308