Paxanthone
PubChem CID: 71591732
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| Compound Synonyms | paxanthone, 9,11-dihydroxy-5-methoxy-3,3-dimethylpyrano(3,2-a)xanthen-12-one, 9,11-dihydroxy-5-methoxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one, CHEMBL4160107, 9,11-Dihydroxy-5-methoxy-3,3-dimethyl-pyrano[3,2-a]xanthen-12-one, 151368-55-7 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,11-dihydroxy-5-methoxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGIAHLPVRAXCNK-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.913 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.936 |
| Compound Name | Paxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 340.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9696522000000005 |
| Inchi | InChI=1S/C19H16O6/c1-19(2)5-4-10-15-13(8-14(23-3)18(10)25-19)24-12-7-9(20)6-11(21)16(12)17(15)22/h4-8,20-21H,1-3H3 |
| Smiles | CC1(C=CC2=C3C(=CC(=C2O1)OC)OC4=CC(=CC(=C4C3=O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients