(3aS,6aS)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6a-hydroxy-2-(3,4,5-trihydroxyphenyl)-3aH-pentalene-1,6-dione
PubChem CID: 163028545
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aS,6aS)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6a-hydroxy-2-(3,4,5-trihydroxyphenyl)-3aH-pentalene-1,6-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C28H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGGGOCHRMOMHGL-GIVTYDCVSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -2.834 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.167 |
| Compound Name | (3aS,6aS)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6a-hydroxy-2-(3,4,5-trihydroxyphenyl)-3aH-pentalene-1,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 516.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.407465915789475 |
| Inchi | InChI=1S/C28H20O10/c29-16-3-12(4-17(30)10-16)1-2-13-9-22(35)28(38)25(13)23(14-5-18(31)11-19(32)6-14)24(27(28)37)15-7-20(33)26(36)21(34)8-15/h1-11,25,29-34,36,38H/b2-1+/t25-,28+/m0/s1 |
| Smiles | C1=C(C=C(C=C1O)O)/C=C/C2=CC(=O)[C@]3([C@@H]2C(=C(C3=O)C4=CC(=C(C(=C4)O)O)O)C5=CC(=CC(=C5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coprosma Lucida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gymnosporia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients