Jezonodione
PubChem CID: 46226501
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| Compound Synonyms | jezonodione, (1S,5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-4-((E)-2-(3,4-dihydroxyphenyl)ethenyl)bicyclo(3.2.1)oct-3-ene-2,8-dione, (1S,5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]bicyclo[3.2.1]oct-3-ene-2,8-dione, CHEMBL593355 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,5R,6R,7R)-7-(3,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]bicyclo[3.2.1]oct-3-ene-2,8-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C28H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHMRNIGJIJLNNX-UIBOKMEBSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.026 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.686 |
| Compound Name | Jezonodione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.990751200000001 |
| Inchi | InChI=1S/C28H22O8/c29-17-8-16(9-18(30)12-17)25-24(14-4-6-20(32)22(34)10-14)27-23(35)11-15(26(25)28(27)36)3-1-13-2-5-19(31)21(33)7-13/h1-12,24-27,29-34H/b3-1+/t24-,25-,26+,27-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C2=CC(=O)[C@@H]3[C@@H]([C@H]([C@H]2C3=O)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)O)O)O |
| Nring | 5.0 |
| 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