Discorhabdin L
AlkaPlorer ID: AK000252
Synonym: None
IUPAC Name: (1R,14S,19S,20R)-11,20-dihydroxy-15-thia-9,13-diaza-4-azoniaheptacyclo[12.6.1.13,7.01,16.02,12.04,19.010,22]docosa-2(12),3,7(22),8,10,16-hexaen-18-one;2,2,2-trifluoroacetate
Structure
SMILES: C1C[N+]2=C3C4=C1C=NC4=C(C5=C3[C@@]67C[C@@H](N5)SC6=CC(=O)[C@@H]2[C@@H]7O)O.C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C18H13N3O3S.C2HF3O2/c22-7-3-8-18-4-9(25-8)20-13-11(18)15-10-6(5-19-12(10)16(13)23)1-2-21(15)14(7)17(18)24;3-2(4,5)1(6)7/h3,5,9,14,17,24H,1-2,4H2,(H,19,20,23);(H,6,7)/t9-,14+,17-,18+;/m0./s1
InChIKey: OKKHNEKJIKRSMN-PLZSGHJKSA-N
Reference
Unlocking the Diversity of Pyrroloiminoquinones Produced by Latrunculid Sponge Species
PubChem CID: 135451012
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 465.4090000000001
TPSA？: 125.06
MolLogP？: -1.2118000000000007
Number of H-Donors: 3
Number of H-Acceptors: 8
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Electrophorus electricus | Acetylcholinesterase | IC50 | 25700.0 | nM | 10.1016/j.ejmech.2017.05.019 |
| Electrophorus electricus | Acetylcholinesterase | Inhibition | nan | % | 10.1016/j.ejmech.2017.05.019 |
| Electrophorus electricus | Acetylcholinesterase | Ki | 15000.0 | nM | 10.1016/j.ejmech.2017.05.019 |
| Equus caballus | Cholinesterase | IC50 | 531000.0 | nM | 10.1016/j.ejmech.2017.05.019 |
| Equus caballus | Cholinesterase | Inhibition | nan | % | 10.1016/j.ejmech.2017.05.019 |
| Equus caballus | Cholinesterase | Ki | nan | None | 10.1016/j.ejmech.2017.05.019 |
| Homo sapiens | A549 | Activity | nan | None | 10.1021/np0303761 |
| Homo sapiens | Acetylcholinesterase | IC50 | 158000.0 | nM | 10.1016/j.ejmech.2017.05.019 |
| Homo sapiens | Acetylcholinesterase | Inhibition | nan | % | 10.1016/j.ejmech.2017.05.019 |
| Homo sapiens | Acetylcholinesterase | Ki | nan | None | 10.1016/j.ejmech.2017.05.019 |
| Homo sapiens | DU-145 | Activity | nan | None | 10.1021/np0303761 |
| Homo sapiens | HT-29 | GI50 | 120.0 | nM | 10.1021/np0303761 |
| Homo sapiens | K562 | Activity | nan | None | 10.1021/np0303761 |
| Homo sapiens | LNCaP | Activity | nan | None | 10.1021/np0303761 |
| Homo sapiens | LoVo | Activity | nan | None | 10.1021/np0303761 |
| Homo sapiens | PANC-1 | Activity | nan | None | 10.1021/np0303761 |
| Homo sapiens | SK-BR-3 | Activity | nan | None | 10.1021/np0303761 |
| Homo sapiens | SK-MEL-28 | Activity | nan | None | 10.1021/np0303761 |
| Homo sapiens | SK-OV-3 | Activity | nan | None | 10.1021/np0303761 |
| Mus musculus | P388 | IC50 | 1100.0 | nM | 10.1021/np050333f |
| None | ADMET | Activity | nan | None | 10.1021/np0303761 |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/np0303761 |