Trypacidin
PubChem CID: 3035292
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Trypacidin, 1900-29-4, methyl 4,5'-dimethoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate, (-)-4,6'-Dimethoxy-6-methyl-3,4'-dioxospiro[benzofuran-2(3H),1'-[2,5]cyclohexadiene]-2'-carboxylic acid methyl ester, (-)-4,6/'-Dimethoxy-6-methyl-3,4/'-dioxospiro[benzofuran-2(3H),1/'-[2,5]cyclohexadiene]-2/'-carboxyl, BRN 1299866, Spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid, 4,6'-dimethoxy-6-methyl-3,4'-dioxo-, methyl ester, (-)-, CHEMBL2397918, DTXSID00940533, BAA90029, HB4116, HY-N10255, AKOS040754805, CS-0077803, Methyl 4,6'-dimethoxy-6-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4,5'-dimethoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C18H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KMZYINVXZDQCKC-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Trypacidin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8396778000000005 |
| Inchi | InChI=1S/C18H16O7/c1-9-5-12(22-2)15-13(6-9)25-18(16(15)20)11(17(21)24-4)7-10(19)8-14(18)23-3/h5-8H,1-4H3 |
| Smiles | CC1=CC2=C(C(=C1)OC)C(=O)C3(O2)C(=CC(=O)C=C3OC)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Plants (Plant) Rel Props:Source_db:cmaup_ingredients