9H-Xanthen-9-one, 3,8-dihydroxy-1,2,4-trimethoxy-
PubChem CID: 5491745
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 9H-Xanthen-9-one, 3,8-dihydroxy-1,2,4-trimethoxy-, 110187-38-7, DTXSID90149159, DTXCID7071650 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-dihydroxy-1,2,4-trimethoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C16H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URTSJLZSLJCTDJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.532 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.112 |
| Compound Name | 9H-Xanthen-9-one, 3,8-dihydroxy-1,2,4-trimethoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 318.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.119576982608696 |
| Inchi | InChI=1S/C16H14O7/c1-20-13-10-11(18)9-7(17)5-4-6-8(9)23-14(10)16(22-3)12(19)15(13)21-2/h4-6,17,19H,1-3H3 |
| Smiles | COC1=C(C(=C(C2=C1C(=O)C3=C(C=CC=C3O2)O)OC)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients