Cytogenin
PubChem CID: 5486849
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| Compound Synonyms | Cytogenin, 132971-59-6, 8-hydroxy-3-(hydroxymethyl)-6-methoxyisochromen-1-one, Antibiotic MI 43-37F11, 8-hydroxy-3-hydroxymethyl-6-methoxyisocoumarin, Antibiotic MI 43-37F 11, 8-Hydroxy-3-(hydroxymethyl)-6-methoxy-1H-2-benzopyran-1-one, SCHEMBL6345040, DTXSID20157883, CHEBI:221566, 1H-2-Benzopyran-1-one, 8-hydroxy-3-(hydroxymethyl)-6-methoxy- |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-3-(hydroxymethyl)-6-methoxyisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C11H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAWNOJXNAUEIGB-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.256 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.053 |
| Compound Name | Cytogenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 222.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5796151999999997 |
| Inchi | InChI=1S/C11H10O5/c1-15-7-2-6-3-8(5-12)16-11(14)10(6)9(13)4-7/h2-4,12-13H,5H2,1H3 |
| Smiles | COC1=CC(=C2C(=C1)C=C(OC2=O)CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients