Danshenxinkun B
PubChem CID: 5320113
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| Compound Synonyms | Danshenxinkun B, 65907-76-8, 3-Hydroxy-2-isopropyl-8-methyl-1,4-phenanthrenedione, 1-hydroxy-8-methyl-2-propan-2-ylphenanthrene-3,4-dione, 3-Hydroxy-2-isopropyl-8-methylphenanthrene-1,4-dione, SCHEMBL14417700, DTXSID40415770, HY-N6922, QCA90776, AKOS040760362, DA-72551, MS-23978, PD125010, CS-0089391, G16193, 1-Hydroxy-8-methyl-2-(propan-2-yl)phenanthrene-3,4-dione |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-8-methyl-2-propan-2-ylphenanthrene-3,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C18H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVIJIAVGFMTLEI-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.726 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.207 |
| Compound Name | Danshenxinkun 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1323835523809525 |
| Inchi | InChI=1S/C18H16O3/c1-9(2)14-16(19)13-8-7-11-10(3)5-4-6-12(11)15(13)18(21)17(14)20/h4-9,19H,1-3H3 |
| Smiles | CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients