Agastaquinone
PubChem CID: 177257
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| Compound Synonyms | Agastaquinone, 172923-90-9, DTXSID10169435, 10-hydroxy-3-methoxy-8,8-dimethyl-2-propan-2-ylphenanthrene-1,4,7-trione, 1,4,7(8H)-Phenanthrenetrione, 10-hydroxy-3-methoxy-8,8-dimethyl-2-(1-methylethyl)-, 7-hydroxy-12-methoxy-20-norabieta-1,5(10),6,8,12-pentaene-3,11,14-trione, CHEMBL452508, DTXCID6091926, AKOS040750188 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-hydroxy-3-methoxy-8,8-dimethyl-2-propan-2-ylphenanthrene-1,4,7-trione |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | STVUTFZJYUGHSD-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.868 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.109 |
| Compound Name | Agastaquinone |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.415125000000001 |
| Inchi | InChI=1S/C20H20O5/c1-9(2)14-17(23)16-12(21)8-11-10(6-7-13(22)20(11,3)4)15(16)18(24)19(14)25-5/h6-9,21H,1-5H3 |
| Smiles | CC(C)C1=C(C(=O)C2=C3C=CC(=O)C(C3=CC(=C2C1=O)O)(C)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients