5-Hydroxyseselin
PubChem CID: 11334023
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| Compound Synonyms | 5-hydroxyseselin, 31525-75-4, 5-hydroxy-8,8-dimethylpyrano[2,3-f]chromen-2-one, 5-Hydroxy-8,8-dimethylpyrano[2,3-f]chromen-2(8H)-one, 5-hydroxy-8,8-dimethylpyrano(2,3-f)chromen-2-one, CHEMBL448575, HY-N10780, AKOS040735085, FS-7774, DA-60454, CS-0636027, 5-hydroxy-8,8-dimethylpyrano[2,3-h]chromen-2-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-8,8-dimethylpyrano[2,3-f]chromen-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C14H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFLYNAJQYYSXOS-UHFFFAOYSA-N |
| Fcsp3 | 0.2142857142857142 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 5-Hydroxyseselin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.074 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 244.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 244.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.263136311111111 |
| Inchi | InChI=1S/C14H12O4/c1-14(2)6-5-9-11(18-14)7-10(15)8-3-4-12(16)17-13(8)9/h3-7,15H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC(=O)C=C3)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Tamurana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uncaria Perrottetii (Plant) Rel Props:Source_db:cmaup_ingredients