Methylenetanshinquinone
PubChem CID: 105118
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| Compound Synonyms | Methylenetanshinquinone, 67656-29-5, 1-Methyl-6-methylene-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione, 1-methyl-6-methylidene-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione, Tanshinquinone, methylene-, SCHEMBL14417727, DTXSID30987017, QDFFAXSMLUUJSG-UHFFFAOYSA-N, AKOS040760555, FS-7566, HY-126417, CS-0103687, 1-Methyl-6-methylene-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione #, 1-Methyl-6-methylidene-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione, Phenanthro(1,2-b)furan-10,11-dione, 6,7,8,9-tetrahydro-1-methyl-6-methylene- |
|---|---|
| Topological Polar Surface Area | 47.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-6-methylidene-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C18H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDFFAXSMLUUJSG-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.397 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.521 |
| Compound Name | Methylenetanshinquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.044722447619048 |
| Inchi | InChI=1S/C18H14O3/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/h6-8H,1,3-5H2,2H3 |
| Smiles | CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Thymifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycine Falcata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Picradeniopsis Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Prionitis (Plant) Rel Props:Source_db:cmaup_ingredients