Sirodesmin A; 1-Epimer
AlkaPlorer ID: AK313633
Synonym: Sirodesmin G, Sirodesmin PL
IUPAC Name: [3-hydroxy-10-(hydroxymethyl)-4',4',5',14-tetramethyl-3',9,13-trioxospiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate
Structure
SMILES: CC(=O)OC1C2(CC3N4C(=O)C5(CO)SSC4(CC31O)C(=O)N5C)OC(C)C(C)(C)C2=O
InChI: InChI=1S/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3
InChIKey: KTAIGLOGMSQPCG-UHFFFAOYSA-N
Reference
Sirodesmin PL biosynthesis in Phoma lingam tode
PubChem CID: 325517
CAS: 52988-50-8
LOTUS: LTS0209599
COCONUT: CNP0399897.4
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 486.5680000000003
TPSA？: 133.68
MolLogP？: -0.3414999999999994
Number of H-Donors: 2
Number of H-Acceptors: 10
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Ataxin-2 | Potency | 2377.8 | nM | None |
| Homo sapiens | Chromobox protein homolog 1 | Potency | 14125.4 | nM | None |
| Homo sapiens | DNA dC->dU-editing enzyme APOBEC-3F | Potency | 3527.7 | nM | None |
| Homo sapiens | DNA dC->dU-editing enzyme APOBEC-3F | Potency | 6273.3 | nM | None |
| Homo sapiens | DNA dC->dU-editing enzyme APOBEC-3G | Potency | 1995.3 | nM | None |
| Homo sapiens | DNA dC->dU-editing enzyme APOBEC-3G | Potency | 12516.8 | nM | None |
| Homo sapiens | DNA polymerase iota | Potency | 39810.7 | nM | None |
| Homo sapiens | Geminin | Potency | 290.9 | nM | None |
| Homo sapiens | Geminin | Potency | 461.1 | nM | None |
| Homo sapiens | Glucagon-like peptide 1 receptor | Potency | 891.3 | nM | None |
| Homo sapiens | HEK293 | Potency | 1584.9 | nM | None |
| Homo sapiens | HepG2 | Potency | 794.3 | nM | None |
| Homo sapiens | Hexokinase type I | EC50 | 80000.0 | nM | None |
| Homo sapiens | Histone-lysine N-methyltransferase NSD2 | AC50 | 1060.0 | nM | None |
| Homo sapiens | Isocitrate dehydrogenase [NADP] cytoplasmic | Potency | 651.3 | nM | None |
| Homo sapiens | Mothers against decapentaplegic homolog 3 | Potency | 794.3 | nM | None |
| Homo sapiens | Nuclear factor erythroid 2-related factor 2 | Potency | 7307.8 | nM | None |
| Homo sapiens | Putative hexokinase HKDC1 | EC50 | 212.0 | nM | None |
| Homo sapiens | Regulator of G-protein signaling 4 | Potency | 50118.7 | nM | None |
| Homo sapiens | Serine/threonine-protein kinase PLK1 | Potency | 26679.5 | nM | None |
| Homo sapiens | TAR DNA-binding protein 43 | Potency | 3548.1 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 145.8 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 163.6 | nM | None |
| Homo sapiens | Vitamin D receptor | Potency | 39810.7 | nM | None |
| Mus musculus | Scavenger receptor class B member 1 | AC50 | 5611.0 | nM | None |
| Pseudomonas aeruginosa | Beta Lactamase | IC50 | 49761.0 | nM | None |
| None | Unchecked | IC50 | 3639.0 | nM | None |
| None | Unchecked | Potency | 562.3 | nM | None |
| None | Unchecked | Potency | 580.5 | nM | None |
| None | Unchecked | Potency | 1412.5 | nM | None |
| None | Unchecked | Potency | 1995.3 | nM | None |
| None | Unchecked | Potency | 2818.4 | nM | None |
| None | Unchecked | Potency | 3162.3 | nM | None |
| None | Unchecked | Potency | 7307.8 | nM | None |