Trijuganone C
PubChem CID: 164381
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| Compound Synonyms | Trijuganone C, 135247-94-8, methyl 1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylate, Phenanthro(1,2-b)furan-6-carboxylic acid, 1,2,6,7,8,9,10,11-octahydro-1,6-dimethyl-10,11-dioxo-, methyl ester, methyl 1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho(1,2-g)(1)benzofuran-6-carboxylate, DTXSID80928915, HY-N8617, KFA24794, AKOS040762452, FS-7980, DA-68332, CS-0148738, G89191, methyl 1,6-dimethyl-10,11-dioxo-1H,2H,7H,8H,9H-phenanthro[1,2-b]furan-6-carboxylate, Methyl 1,6-dimethyl-10,11-dioxo-1,2,6,7,8,9,10,11-octahydrophenanthro[1,2-b]furan-6-carboxylate |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QRDSRFIUTJVJAD-UHFFFAOYSA-N |
| Fcsp3 | 0.45 |
| Logs | -5.48 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.292 |
| Compound Name | Trijuganone C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6780250000000003 |
| Inchi | InChI=1S/C20H20O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,10H,4-5,8-9H2,1-3H3 |
| Smiles | CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients