(E)-1-[2,4-dihydroxy-3-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID: 162964110
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| 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-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCHZAFAGBAEJJJ-UHECEFMRSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.823 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.126 |
| Compound Name | (E)-1-[2,4-dihydroxy-3-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]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 | 2.0 |
| Esol | -5.8357628 |
| Inchi | InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+/t22-/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)/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