2,4-Bis-(4-hydroxy-benzyl)-3-[2-(3-hydroxy-phenyl)-ethyl]-5-methoxy-phenol
PubChem CID: 11282492
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| Compound Synonyms | CHEMBL182868, C29H28O5, BDBM50160802, 3,3'-dihydroxy-2,6-bis(4-hydroxybenzyl)-5-methoxybibenzyl, 2,4-Bis-(4-hydroxy-benzyl)-3-[2-(3-hydroxy-phenyl)-ethyl]-5-methoxy-phenol |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q25270, n.a. |
| Iupac Name | 3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C29H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSCBUYFNNVREGM-UHFFFAOYSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -3.406 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.985 |
| Compound Name | 2,4-Bis-(4-hydroxy-benzyl)-3-[2-(3-hydroxy-phenyl)-ethyl]-5-methoxy-phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.778788541176472 |
| Inchi | InChI=1S/C29H28O5/c1-34-29-18-28(33)26(16-20-5-10-22(30)11-6-20)25(14-9-19-3-2-4-24(32)15-19)27(29)17-21-7-12-23(31)13-8-21/h2-8,10-13,15,18,30-33H,9,14,16-17H2,1H3 |
| Smiles | COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)CC4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Isodon Lungshengensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Prinsepia Utilis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pteris Vittata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all