Trijuganone B
PubChem CID: 124416
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| Compound Synonyms | Trijuganone B, 126979-84-8, 1,2,15,16-Tetrahydrotanshiquinone, 1,6-dimethyl-1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione, DTXSID70925751, 1,2,8,9-Tetrahydro-1,6-dimethylphenantrho(1,2-b)furan-10,11-dione, DA-59771, 1,6-dimethyl-1H,2H,8H,9H-phenanthro[1,2-b]furan-10,11-dione, 1,6-Dimethyl-1,2,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione, 1,6-dimethyl-1H,2H,8H,9H,10H,11H-phenanthro[1,2-b]furan-10,11-dione, Phenantrho(1,2-b)furan-10,11-dione, 1,2,8,9-tetrahydro-1,6-dimethyl- |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6-dimethyl-1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C18H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZIUYJPOBCMPON-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.783 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.473 |
| Compound Name | Trijuganone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.395931171428571 |
| Inchi | InChI=1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-7,10H,3,5,8H2,1-2H3 |
| Smiles | CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC=C4C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients