5,6-Dihydroxy-2-methoxy-5-(1-phenylprop-2-enyl)cyclohex-2-ene-1,4-dione
PubChem CID: 24761039
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL256508 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5,6-dihydroxy-2-methoxy-5-(1-phenylprop-2-enyl)cyclohex-2-ene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C16H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQCNPLOKEWOMRG-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.863 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.298 |
| Compound Name | 5,6-Dihydroxy-2-methoxy-5-(1-phenylprop-2-enyl)cyclohex-2-ene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2993823714285715 |
| Inchi | InChI=1S/C16H16O5/c1-3-11(10-7-5-4-6-8-10)16(20)13(17)9-12(21-2)14(18)15(16)19/h3-9,11,15,19-20H,1H2,2H3 |
| Smiles | COC1=CC(=O)C(C(C1=O)O)(C(C=C)C2=CC=CC=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all