Paraherquamide A
AlkaPlorer ID: AK033144
Synonym: None
IUPAC Name: (1'S,6'R,7'R,8R,9'R)-6'-hydroxy-4,4,6',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione
Structure
SMILES: CN1C(=O)[C@]23C[C@@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(O)=NC1=C2OC=CC(C)(C)OC2=CC=C15
InChI: InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25-,26-,27-,28+/m1/s1
InChIKey: UVZZDDLIOJPDKX-ZFXPIMNVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 493.6040000000002
TPSA？: 94.83
MolLogP？: 3.4456000000000016
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Canis lupus familiaris | Canis familiaris | LD50 | 0.5 | mg.kg-1 | 10.1016/s0960-894x(00)00698-3 |
| Mus musculus | Mus musculus | LD50 | 15.0 | mg.kg-1 | 10.1016/s0960-894x(00)00698-3 |
| Oncopeltus fasciatus | Oncopeltus fasciatus | LD50 | 0.32 | ug | 10.1021/jf0530998 |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1016/s0960-894x(98)00615-5 |