2-[(5-Heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-3,4,6-trihydroxybenzoic acid
PubChem CID: 162998466
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-3,4,6-trihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C24H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJJPBMPJIJVJTC-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.409 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.351 |
| Compound Name | 2-[(5-Heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-3,4,6-trihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4147768 |
| Inchi | InChI=1S/C24H26O8/c1-2-3-4-5-6-7-13-8-14(25)9-20-21(13)17(26)11-15(32-20)10-16-22(24(30)31)18(27)12-19(28)23(16)29/h8-9,11-12,25,27-29H,2-7,10H2,1H3,(H,30,31) |
| Smiles | CCCCCCCC1=C2C(=CC(=C1)O)OC(=CC2=O)CC3=C(C(=CC(=C3O)O)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Altissima (Plant) Rel Props:Source_db:cmaup_ingredients