Jezonofol
PubChem CID: 46226510
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Jezonofol, (3R,11R)-3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo(8.6.1.12,5.013,17.09,18)octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol, (3R,11R)-3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol, CHEMBL593138 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,11R)-3,11-bis(3,4-dihydroxyphenyl)-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,5,7,9(18),10(17),13,15-heptaene-7,15-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C28H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GALBTJBRHHLUOS-VSGBNLITSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -5.421 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.102 |
| Compound Name | Jezonofol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 482.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.238697244444445 |
| Inchi | InChI=1S/C28H18O8/c29-13-7-15-24-22(10-13)36-28(12-2-4-18(32)20(34)6-12)26(24)16-8-14(30)9-21-23(16)25(15)27(35-21)11-1-3-17(31)19(33)5-11/h1-10,27-34H/t27-,28-/m1/s1 |
| Smiles | C1=CC(=C(C=C1[C@@H]2C3=C4C=C(C=C5C4=C([C@H](O5)C6=CC(=C(C=C6)O)O)C7=C3C(=CC(=C7)O)O2)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients