Gnetin C
PubChem CID: 21633857
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| Compound Synonyms | GNETIN C, 5-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol, 5-((2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-((E)-2-(4-hydroxyphenyl)ethenyl)-2,3-dihydro-1-benzofuran-3-yl)benzene-1,3-diol, SCHEMBL1234392, CHEMBL1086500, NSC791175, NSC-791175, Q11300131 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P05067 |
| Iupac Name | 5-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C28H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVGHRSAHESCTFR-PDCCCBJGSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.448 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.789 |
| Compound Name | Gnetin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.318116541176471 |
| Inchi | InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,26,28-33H/b2-1+/t26-,28+/m0/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Nanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all