(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde
PubChem CID: 163038081
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | DHTHKPNODOWMKF-LSHZFYPFSA-N |
| Fcsp3 | 0.1142857142857142 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Compound Name | (2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.163 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 574.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -7.104106069767442 |
| Inchi | InChI=1S/C35H26O8/c36-17-18-1-10-29-27(11-18)32(35(42-29)20-4-8-23(38)9-5-20)28-15-26(41)16-30-33(28)31(21-12-24(39)14-25(40)13-21)34(43-30)19-2-6-22(37)7-3-19/h1-17,31-32,34-35,37-41H/t31-,32+,34+,35-/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)[C@@H]4[C@@H](OC5=C4C=C(C=C5)C=O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)O |
| Xlogp | 5.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C35H26O8 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Burnatii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Serbicus (Plant) Rel Props:Source_db:cmaup_ingredients