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CHEBI:133807 - TAN-1612
| Formula | C21H18O9 |
| Net Charge | 0 |
| Average Mass | 414.366 |
| Monoisotopic Mass | 414.09508 |
| SMILES | COc1cc(O)c2c(O)c3c(cc2c1)CC1(O)CC(O)=C(C(C)=O)C(=O)C1(O)C3=O |
| InChI | InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23-25,28-29H,6-7H2,1-2H3 |
| InChIKey | CHBGBJNXHMNLOQ-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Penicillium vulpinum (ncbitaxon:29845) | - | PubMed (7490207) | Species also known as Penicillium claviforme. |
| Roles Classification |
|---|
| Biological Roles: | neurokinin-1 receptor antagonist An antagonist at the neurokinin-1 receptor. Penicillium metabolite Any fungal metabolite produced during a metabolic reaction in Penicillium. neuropeptide Y receptor antagonist An antagonist that binds to and deactivates neuropeptide Y receptors. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| TAN-1612 (CHEBI:133807) has role Penicillium metabolite (CHEBI:76964) |
| TAN-1612 (CHEBI:133807) has role neurokinin-1 receptor antagonist (CHEBI:55350) |
| TAN-1612 (CHEBI:133807) has role neuropeptide Y receptor antagonist (CHEBI:133878) |
| TAN-1612 (CHEBI:133807) is a aromatic ether (CHEBI:35618) |
| TAN-1612 (CHEBI:133807) is a cyclic ketone (CHEBI:3992) |
| TAN-1612 (CHEBI:133807) is a enol (CHEBI:33823) |
| TAN-1612 (CHEBI:133807) is a enone (CHEBI:51689) |
| TAN-1612 (CHEBI:133807) is a methyl ketone (CHEBI:51867) |
| TAN-1612 (CHEBI:133807) is a phenols (CHEBI:33853) |
| TAN-1612 (CHEBI:133807) is a tertiary α-hydroxy ketone (CHEBI:139592) |
| TAN-1612 (CHEBI:133807) is a tetracyclines (CHEBI:26895) |
| TAN-1612 (CHEBI:133807) is conjugate acid of TAN-1612(1−) (CHEBI:146217) |
| TAN-1612 (CHEBI:133807) is tautomer of BMS-192548 (CHEBI:133806) |
| Incoming Relation(s) |
| TAN-1612(1−) (CHEBI:146217) is conjugate base of TAN-1612 (CHEBI:133807) |
| BMS-192548 (CHEBI:133806) is tautomer of TAN-1612 (CHEBI:133807) |
| IUPAC Name |
|---|
| 2-acetyl-3,4a,10,11,12a-pentahydroxy-8-methoxy-4a,12a-dihydrotetracene-1,12(4H,5H)-dione |
| Synonyms | Source |
|---|---|
| TAN 1612 | MetaCyc |
| TAN1612 | MetaCyc |
| Manual Xrefs | Databases |
|---|---|
| CPD-17879 | MetaCyc |
| Registry Numbers | Sources |
|---|---|
| Reaxys:21932329 | Reaxys |
| Citations |
|---|