Jezonolide
PubChem CID: 46226509
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| Compound Synonyms | Jezonolide, CHEMBL604877 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3E,4S,5S)-5-(3,4-dihydroxyphenyl)-4-(3,5-dihydroxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C24H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBZKQAXTWQRPIW-IJBCTFMISA-N |
| Fcsp3 | 0.125 |
| Logs | -3.651 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.786 |
| Compound Name | Jezonolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 436.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.8526292 |
| Inchi | InChI=1S/C24H20O8/c1-31-21-7-12(2-4-19(21)28)6-17-22(14-8-15(25)11-16(26)9-14)23(32-24(17)30)13-3-5-18(27)20(29)10-13/h2-11,22-23,25-29H,1H3/b17-6+/t22-,23+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/2\[C@@H]([C@H](OC2=O)C3=CC(=C(C=C3)O)O)C4=CC(=CC(=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all