simocyclinone D8
naturalproductmech:mibig-e03313fa44 MINTED SEEDED
Structure
| Standard InChIKey | PLEGMCYXNQPJNV-TYXWGSLYSA-N |
|---|---|
| SMILES | C[C@H]1O[C@H](C[C@@H](OC(=O)\C=C\C=C\C=C\C=C\C(=O)NC2=C(O)C3=C(OC2=O)C(Cl)=C(O)C=C3)[C@@H]1OC(C)=O)C1=CC=C2C(=O)C34OC3(C(O)CC3(O)CC(C)=CC(=O)C43O)C(O)C2=C1O |
| Stereochemistry | undefined stereocentres — the InChIKey does not distinguish this compound from its stereoisomers |
| Cross-references | npatlas:NPA08898, pubchem:54736483, chembl:CHEMBL1235969 |
Filing pathway
Polyketides — computed by NPClassifier npclassifier.gnps2.org@2026-09-07, which is why it is pinned rather than recomputed. The gene cluster's asserted class is pks, saccharide, other, from MIBiG.
Producer organisms 2
A claim that this taxon makes the compound. The basis says what the evidence addressed — a knockout and a database assertion are not the same claim.
| Taxon | Basis | Cluster | Evidence |
|---|---|---|---|
| Streptomyces antibioticus NCBITaxon:1890 |
BGC_CHARACTERIZED | mibig:BGC0001072 | PMID:24594357 |
| Streptomyces antibioticus NCBITaxon:1890 |
SOURCE_ASSERTION | mibig:BGC0000270 | PMID:12115055 |
Occurrences 1
Somebody found the compound in this organism and cited it. That is not a claim that the organism makes it, and nothing here promotes one to the other.
| Taxon | Source | Reference |
|---|---|---|
| Streptomyces antibioticus NCBITaxon:1890 |
LOTUS | DOI:10.1007/S00203-002-0429-Z |
Biosynthetic gene clusters 2
| Accession | Host | Locus evidence | Genome |
|---|---|---|---|
| mibig:BGC0001072 | Streptomyces antibioticus NCBITaxon:1890 |
CLUSTER_DEMONSTRATED | genbank:AF324838.2 |
| mibig:BGC0000270 | Streptomyces antibioticus NCBITaxon:1890 |
CLUSTER_UNSTATED | genbank:AF322256.1 |
A locus claim and a taxon claim are different questions. Heterologous expression settles the first and leaves the second where the isolation report left it.
Open questions 1
shared-structure — This structure is reported by more than one MIBiG entry: BGC0000270, BGC0001072. Confirm they describe the same compound rather than an upstream cross-reference error.
Provenance
| Source concept | Source | Version |
|---|---|---|
| BGC0001072 | MIBIG | 5 |
| BGC0000270 | MIBIG | 5 |
This page is generated from data/natural_products/polyketides/simocyclinone-d8.yaml, which is generated from the committed inventories. Neither is edited by hand.