1,3-dihydroxy-5-methoxy-9H-xanthen-9-one
PubChem CID: 12026489
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| Compound Synonyms | 1,3-dihydroxy-5-methoxy-9H-xanthen-9-one, 6563-47-9, 1,3-dihydroxy-5-methoxyxanthen-9-one, 1,3-dihydroxy-5-methoxy-xanthen-9-one, SCHEMBL5348538, 1,3-dihydroxy-5-methoxyxanthone, CCLPDGXDCPXOCN-UHFFFAOYSA-N, ALBB-015355, MFCD11108887, STL466254, AKOS004938965, NS-03959, 9H-Xanthen-9-one, 1,3-dihydroxy-5-methoxy-, EN300-303057 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dihydroxy-5-methoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C14H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCLPDGXDCPXOCN-UHFFFAOYSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.586 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.609 |
| Compound Name | 1,3-dihydroxy-5-methoxy-9H-xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 258.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.011882957894737 |
| Inchi | InChI=1S/C14H10O5/c1-18-10-4-2-3-8-13(17)12-9(16)5-7(15)6-11(12)19-14(8)10/h2-6,15-16H,1H3 |
| Smiles | COC1=CC=CC2=C1OC3=CC(=CC(=C3C2=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boehmeria Pannosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cirsium Carolinianum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dipentodon Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hypericum Oblongifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pericome Caudata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Lanceifolium (Plant) Rel Props:Source_db:cmaup_ingredients