2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one
PubChem CID: 71607898
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| Compound Synonyms | CHEMBL4102979, CCG-257484 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 8.3 |
| Molecular Formula | C24H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXVKGAYNRHTEHG-UHFFFAOYSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.261 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.488 |
| Compound Name | 2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.793594048275862 |
| Inchi | InChI=1S/C24H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)18-21(27)23-20(26)16-19(25)17-22(23)29-24/h16-17,25-26,28H,2-15,18H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCC1(CC(=O)C2=C(C=C(C=C2O1)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Source_db:cmaup_ingredients