6-[3-[(1R)-3-ethoxy-1-(4-hydroxyphenyl)but-3-enyl]-4,6-dihydroxy-2-methylphenyl]-4-methoxypyran-2-one
PubChem CID: 44407788
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| Compound Synonyms | CHEMBL202694 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[3-[(1R)-3-ethoxy-1-(4-hydroxyphenyl)but-3-enyl]-4,6-dihydroxy-2-methylphenyl]-4-methoxypyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C25H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILEJZSIVWGEINV-LJQANCHMSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.683 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.165 |
| Compound Name | 6-[3-[(1R)-3-ethoxy-1-(4-hydroxyphenyl)but-3-enyl]-4,6-dihydroxy-2-methylphenyl]-4-methoxypyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.543001200000001 |
| Inchi | InChI=1S/C25H26O7/c1-5-31-14(2)10-19(16-6-8-17(26)9-7-16)24-15(3)25(21(28)13-20(24)27)22-11-18(30-4)12-23(29)32-22/h6-9,11-13,19,26-28H,2,5,10H2,1,3-4H3/t19-/m1/s1 |
| Smiles | CCOC(=C)C[C@H](C1=CC=C(C=C1)O)C2=C(C=C(C(=C2C)C3=CC(=CC(=O)O3)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients