4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
PubChem CID: 21633203
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL594088, SCHEMBL3753758, AKOS040753988 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C28H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJVQHVVOEFJLIO-BQYFGGCBSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.705 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.539 |
| Compound Name | 4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.181885971428572 |
| Inchi | InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+/t27-,28+/m0/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC(=C(C=C4)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 Caragana Tibetica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fritillaria Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients