3-[4-Hydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2-methoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one
PubChem CID: 44445075
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL251977, BDBM50222766, 1-[5-(2-methoxy-4,4-dihydroxydihydrochalconyl)]-1-(4-hydroxyphenyl)-3-(2-methoxy-4-hydroxyphenyl)propane |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00734, P27487 |
| Iupac Name | 3-[4-hydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2-methoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 0.0 |
| Target Id | NPT670 |
| Xlogp | 6.2 |
| Molecular Formula | C32H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJDKNNNKRLAENJ-UHFFFAOYSA-N |
| Fcsp3 | 0.21875 |
| Logs | -3.655 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.037 |
| Compound Name | 3-[4-Hydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2-methoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.7716108153846175 |
| Inchi | InChI=1S/C32H32O7/c1-38-31-18-26(35)14-7-22(31)8-15-27(20-3-10-24(33)11-4-20)28-17-23(32(39-2)19-30(28)37)9-16-29(36)21-5-12-25(34)13-6-21/h3-7,10-14,17-19,27,33-35,37H,8-9,15-16H2,1-2H3 |
| Smiles | COC1=CC(=C(C=C1CCC(=O)C2=CC=C(C=C2)O)C(CCC3=C(C=C(C=C3)O)OC)C4=CC=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all