6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxypyran-2-one
PubChem CID: 11680638
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| Compound Synonyms | CHEMBL1164430, CHEBI:183582, DTXSID201153694, BDBM50482230, 77900-30-2, 6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxypyran-2-one, 6-[(1E)-2-(3-Hydroxy-4-methoxyphenyl)ethenyl]-4-methoxy-2H-pyran-2-one, 6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxy-2H-pyran-2-one |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16665, n.a. |
| Iupac Name | 6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxypyran-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT211 |
| Xlogp | 2.4 |
| Molecular Formula | C15H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCZUPEYJZNWTBK-HWKANZROSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.558 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.628 |
| Compound Name | 6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxypyran-2-one |
| 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 | 1.0 |
| Esol | -1.5629864 |
| Inchi | InChI=1S/C15H14O5/c1-18-12-8-11(20-15(17)9-12)5-3-10-4-6-14(19-2)13(16)7-10/h3-9,16H,1-2H3/b5-3+ |
| Smiles | COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all