2-(3,4-Dihydroxyphenyl)-5,9-dihydroxy-8-(2-hydroxypropyl)pyrano[2,3-h]chromene-4,10-dione
PubChem CID: 5319378
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Anthraxin, CHEBI:229052, 2-(3,4-dihydroxyphenyl)-5,9-dihydroxy-8-(2-hydroxypropyl)pyrano[2,3-h]chromene-4,10-dione |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,9-dihydroxy-8-(2-hydroxypropyl)pyrano[2,3-h]chromene-4,10-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Is Pains | True |
| Molecular Formula | C21H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVQRJFLHBROXON-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 2-(3,4-Dihydroxyphenyl)-5,9-dihydroxy-8-(2-hydroxypropyl)pyrano[2,3-h]chromene-4,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.079 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 412.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 412.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.189603333333334 |
| Inchi | InChI=1S/C21H16O9/c1-8(22)4-16-19(27)20(28)18-15(29-16)7-13(26)17-12(25)6-14(30-21(17)18)9-2-3-10(23)11(24)5-9/h2-3,5-8,22-24,26-27H,4H2,1H3 |
| Smiles | CC(CC1=C(C(=O)C2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedyotis Acutangula (Plant) Rel Props:Source_db:cmaup_ingredients