Dihydroisotanshine II
PubChem CID: 75024890
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| Compound Synonyms | Dihydroisotanshine II, SCHEMBL16421136, KKA39758, 3,8-dimethyl-2H,3H-phenanthro[4,3-b]furan-4,5-dione |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-dimethyl-2,3-dihydronaphtho[2,1-g][1]benzofuran-4,5-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | True |
| Molecular Formula | C18H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWKITVVBQQLHBB-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Dihydroisotanshine II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.094 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 278.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9086843523809525 |
| Inchi | InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-14(10(2)8-21-18)17(20)16(13)19/h3-7,10H,8H2,1-2H3 |
| Smiles | CC1COC2=C1C(=O)C(=O)C3=C2C4=CC=CC(=C4C=C3)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients