Cassigarol E
PubChem CID: 5315729
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| Compound Synonyms | cassigarol E, 4-[(2R,3R)-2-(3,5-dihydroxyphenyl)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol, 4-((2R,3R)-2-(3,5-dihydroxyphenyl)-6-((E)-2-(3,5-dihydroxyphenyl)ethenyl)-2,3-dihydro-1,4-benzodioxin-3-yl)benzene-1,2-diol, CHEMBL593139, 158732-56-0 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[(2R,3R)-2-(3,5-dihydroxyphenyl)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C28H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKWWKWRCCYGTHQ-DPBCGFEQSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -4.504 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.401 |
| Compound Name | Cassigarol E |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.1283845333333336 |
| Inchi | InChI=1S/C28H22O8/c29-19-7-16(8-20(30)13-19)2-1-15-3-6-25-26(9-15)36-27(17-4-5-23(33)24(34)12-17)28(35-25)18-10-21(31)14-22(32)11-18/h1-14,27-34H/b2-1+/t27-,28-/m1/s1 |
| Smiles | C1=CC2=C(C=C1/C=C/C3=CC(=CC(=C3)O)O)O[C@@H]([C@H](O2)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Tibetica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cassia Garrettiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all