Fagopyrine
PubChem CID: 5488537
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| Compound Synonyms | 3-Carbomethoxy-rifamycin S, 1,3,4,6,8,13-Hexahydroxy-10,11-dimethyl-2,5-di-2-piperidinylphenanthro[1,10,9,8-opqra]perylene-7,14-dione, 9CI, 1,3,4,6,8,13-Hexahydroxy-10,11-dimethyl-2,5-di-2-piperidinylphenanthro(1,10,9,8-opqra)perylene-7,14-dione, 9ci |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCC3C4CCCC5C(C)C6CC(C7CCCCC7)CC7C8CC(C9CCCCC9)CC1C8C(C23)C(C54)C67 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OccCCCCCN6))))))cO)ccc6C=O)ccO)cccc6c%10ccc%14cO)cCCCCCN6))))))cc6C=O)cc%10c%14cC)cc6O)))))))))O))))))))))C |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Pyrenes |
| Description | Photodynamic pigment of Fagopyrum esculentum (buckwheat). Fagopyrine is found in common buckwheat and cereals and cereal products. |
| Scaffold Graph Node Level | OC1C2CCCC3C4CCCC5C(O)C6CC(C7CCCCN7)CC7C8CC(C9CCCCN9)CC1C8C(C23)C(C54)C67 |
| Classyfire Subclass | Benzopyrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-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),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione |
| Class | Pyrenes |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 7.4 |
| Superclass | Benzenoids |
| Subclass | Benzopyrenes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H34N2O8 |
| Scaffold Graph Node Bond Level | O=c1c2cccc3c4cccc5c(=O)c6cc(C7CCCCN7)cc7c8cc(C9CCCCN9)cc1c8c(c23)c(c54)c67 |
| Inchi Key | ROFJUMITFMRBRF-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1,3,4,6,8,13-Hexahydroxy-10,11-dimethyl-2,5-di-2-piperidinylphenanthro[1,10,9,8-opqra]perylene-7,14-dione, 9CI, 3-carbomethoxy-rifamycin S, 1,3,4,6,8,13-Hexahydroxy-10,11-dimethyl-2,5-di-2-piperidinylphenanthro[1,10,9,8-opqra]perylene-7,14-dione, 9ci, 3-Carbomethoxy-rifamycin S, Fagopyrin, fagopyrine |
| Esol Class | Poorly soluble |
| Functional Groups | CNC, c=O, cO |
| Compound Name | Fagopyrine |
| Kingdom | Organic compounds |
| Exact Mass | 670.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.232 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 670.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| 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/h11-12,15-16,41-48H,3-10H2,1-2H3 |
| Smiles | CC1=CC(=C2C3=C4C5=C6C(=C13)C(=CC(=C6C(=O)C7=C(C(=C(C(=C57)C8=C4C(=C(C(=C8O)C9CCCCN9)O)C2=O)O)C1CCCCN1)O)O)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Benzopyrenes |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all