4-[2-[Hydroxy-bis(4-hydroxyphenyl)methyl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-(methoxymethyl)phenyl]benzene-1,3-diol
PubChem CID: 118726285
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| Compound Synonyms | CHEMBL3394772, BDBM50060919 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-[hydroxy-bis(4-hydroxyphenyl)methyl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-(methoxymethyl)phenyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 5.7 |
| Molecular Formula | C35H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUZJHKHDRPDRJZ-UHFFFAOYSA-N |
| Fcsp3 | 0.0857142857142857 |
| Logs | -4.074 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.214 |
| Compound Name | 4-[2-[Hydroxy-bis(4-hydroxyphenyl)methyl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-(methoxymethyl)phenyl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.0645038285714294 |
| Inchi | InChI=1S/C35H28O7/c1-42-21-23-5-18-32(31-19-16-29(39)20-33(31)40)34(30(23)17-4-22-2-10-26(36)11-3-22)35(41,24-6-12-27(37)13-7-24)25-8-14-28(38)15-9-25/h2-3,5-16,18-20,36-41H,21H2,1H3 |
| Smiles | COCC1=C(C(=C(C=C1)C2=C(C=C(C=C2)O)O)C(C3=CC=C(C=C3)O)(C4=CC=C(C=C4)O)O)C#CC5=CC=C(C=C5)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