(E)-1-[2,4-dihydroxy-3-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
PubChem CID: 163193457
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNTGZUNFTPNYIX-BNHGWXODSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.666 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.635 |
| Compound Name | (E)-1-[2,4-dihydroxy-3-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.704908212903225 |
| Inchi | InChI=1S/C25H28O6/c1-15(2)20(26)10-5-16(3)4-8-18-22(28)13-9-19(25(18)31)21(27)11-6-17-7-12-23(29)24(30)14-17/h4,6-7,9,11-14,20,26,28-31H,1,5,8,10H2,2-3H3/b11-6+,16-4+/t20-/m1/s1 |
| Smiles | CC(=C)[C@@H](CC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)O)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients