5,6,8-Trihydroxy-7-(3-methylbut-2-enyl)naphthalene-1,4-dione
PubChem CID: 636545
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Description | Constituent of the roots of Sesamum indicum (sesame). Hydroxysesamone is found in fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,8-trihydroxy-7-(3-methylbut-2-enyl)naphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJICYEJSENMVMX-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.071 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.429 |
| Synonyms | 2,5,8-Trihydroxy-3-(3-methyl-2-butenyl)-1,4-naphthalenedione, Hydroxysesamone |
| Compound Name | 5,6,8-Trihydroxy-7-(3-methylbut-2-enyl)naphthalene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7787864000000004 |
| Inchi | InChI=1S/C15H14O5/c1-7(2)3-4-8-13(18)11-9(16)5-6-10(17)12(11)15(20)14(8)19/h3,5-6,18-20H,4H2,1-2H3 |
| Smiles | CC(=CCC1=C(C2=C(C(=O)C=CC2=O)C(=C1O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients