EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:185239 - Fagopyrine
| Formula | C40H34N2O8 |
| Net Charge | 0 |
| Average Mass | 670.718 |
| Monoisotopic Mass | 670.23152 |
| SMILES | Cc1cc(=O)c2c(O)c3c(O)c(C4CCCCN4)c(O)c4c5c(O)c(C6CCCCN6)c(O)c6c(O)c7c(=O)cc(C)c8c1c2c(c34)c(c65)c78 |
| InChI | InChI=1S/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-42,45-50H,3-10H2,1-2H3 |
| InChIKey | NPXJNMATXQKVIR-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Bos taurus (ncbitaxon:9913) | spermatozoon (BTO:0001277) | MetaboLights (MTBLS1071) | Strain: Holstein [LBO:0000132] |
| Mus musculus (ncbitaxon:10090) | feces (BTO:0000440) | MetaboLights (MTBLS3750) | Strain: C57BL/6 Mouse [NCIT:C14424] |
| Roles Classification |
|---|
| Biological Role: | carcinogenic agent A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities. |
| Application: | endocrine disruptor Any compound that can disrupt the functions of the endocrine (hormone) system |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Fagopyrine (CHEBI:185239) is a ortho- and peri-fused polycyclic arene (CHEBI:35300) |
| IUPAC Name |
|---|
| 9,11,13,16,18,20-hexahydroxy-5,24-dimethyl-12,17-di(piperidin-2-yl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4(25),5,9,11,13,15,17,19,21(26),23-tridecaene-7,22-dione |