(E)-1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-7-methyl-3-methylideneoct-6-enyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID: 122398175
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-7-methyl-3-methylideneoct-6-enyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYHUVDXNYPUGML-GPOLZQFCSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.86 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.219 |
| Compound Name | (E)-1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-7-methyl-3-methylideneoct-6-enyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.7979628000000005 |
| Inchi | InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)24(29)15-21-23(28)14-12-20(25(21)30)22(27)13-9-18-7-10-19(26)11-8-18/h5,7-14,24,26,28-30H,3-4,6,15H2,1-2H3/b13-9+/t24-/m1/s1 |
| Smiles | CC(=CCCC(=C)[C@@H](CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients