9H-Xanthen-9-one, 1,6,7-trihydroxy-2,3-dimethoxy-
PubChem CID: 12133316
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| Compound Synonyms | 183210-65-3, 1,6,7-TRIHYDROXY-2,3-DIMETHOXY-9H-XANTHEN-9-ONE, 9H-Xanthen-9-one, 1,6,7-trihydroxy-2,3-dimethoxy-, CHEMBL2436929, DTXSID80478228 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6,7-trihydroxy-2,3-dimethoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZKSXJLHDJMYHG-UHFFFAOYSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.324 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.126 |
| Compound Name | 9H-Xanthen-9-one, 1,6,7-trihydroxy-2,3-dimethoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 304.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9174838909090908 |
| Inchi | InChI=1S/C15H12O7/c1-20-11-5-10-12(14(19)15(11)21-2)13(18)6-3-7(16)8(17)4-9(6)22-10/h3-5,16-17,19H,1-2H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all