4-[2-[Hydroxy-bis(4-hydroxyphenyl)methyl]-4-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethynyl]phenyl]benzene-1,3-diol
PubChem CID: 101910192
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| Compound Synonyms | CHEMBL3394771, BDBM50060920 |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-[hydroxy-bis(4-hydroxyphenyl)methyl]-4-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethynyl]phenyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 5.2 |
| Molecular Formula | C34H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSGGNLNEYGRGJO-UHFFFAOYSA-N |
| Fcsp3 | 0.0588235294117647 |
| Logs | -4.141 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.913 |
| Compound Name | 4-[2-[Hydroxy-bis(4-hydroxyphenyl)methyl]-4-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethynyl]phenyl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.716228414634148 |
| Inchi | InChI=1S/C34H26O7/c35-20-22-4-17-31(30-18-15-28(39)19-32(30)40)33(29(22)16-3-21-1-9-25(36)10-2-21)34(41,23-5-11-26(37)12-6-23)24-7-13-27(38)14-8-24/h1-2,4-15,17-19,35-41H,20H2 |
| Smiles | C1=CC(=CC=C1C#CC2=C(C=CC(=C2C(C3=CC=C(C=C3)O)(C4=CC=C(C=C4)O)O)C5=C(C=C(C=C5)O)O)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients