Paspalitrem A
AlkaPlorer ID: AK066381
Synonym: 'Paspalitrem A', '3-Methyl-2-butenylpaspalinine'
IUPAC Name: (1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-11-(3-methylbut-2-enyl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
Structure
SMILES: CC(C)=CCC1=CC=C2NC3=C(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@@H]7O[C@@]6(CC[C@]5(C)[C@@]34C)OC7(C)C)C2=C1
InChI: InChI=1S/C32H39NO4/c1-18(2)7-8-19-9-10-23-21(15-19)22-16-20-11-12-31(35)25-17-24(34)27-28(3,4)37-32(25,36-27)14-13-29(31,5)30(20,6)26(22)33-23/h7,9-10,15,17,20,27,33,35H,8,11-14,16H2,1-6H3/t20-,27-,29+,30+,31+,32-/m0/s1
InChIKey: WCISYVSWAOUFIY-TZHHUJIHSA-N
Reference
Paspalitrem C, a new metabolite from sclerotia of Claviceps paspali
PubChem CID: 10028978
LOTUS: LTS0004352
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Claviceps paspali | Claviceps | Clavicipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 501.6670000000004
TPSA？: 71.55
MolLogP？: 5.831000000000006
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 19800.0 | nM | 10.1021/acs.jnatprod.8b00723 |
| Homo sapiens | HEK293 | IC50 | nan | None | 10.1021/acs.jnatprod.8b00723 |
| Homo sapiens | J82 | IC50 | nan | None | 10.1021/acs.jnatprod.8b00723 |
| Mus musculus | L5178Y | IC50 | nan | None | 10.1021/acs.jnatprod.8b00723 |