4-[[2,4-Dihydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]phenyl]methyl]-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]benzene-1,3-diol
PubChem CID: 118715111
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| Compound Synonyms | CHEMBL3338078 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[2,4-dihydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]phenyl]methyl]-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]benzene-1,3-diol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Is Pains | False |
| Molecular Formula | C31H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNLAEHYFLUELPE-UHFFFAOYSA-N |
| Fcsp3 | 0.2258064516129032 |
| Rotatable Bond Count | 10.0 |
| Compound Name | 4-[[2,4-Dihydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]phenyl]methyl]-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.21 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 532.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.774136415384618 |
| Inchi | InChI=1S/C31H32O8/c1-38-30-11-18(5-9-26(30)34)3-7-20-13-22(32)15-28(36)24(20)17-25-21(14-23(33)16-29(25)37)8-4-19-6-10-27(35)31(12-19)39-2/h5-6,9-16,32-37H,3-4,7-8,17H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)CCC2=C(C(=CC(=C2)O)O)CC3=C(C=C(C=C3O)O)CCC4=CC(=C(C=C4)O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients