(E)-1-[2,4-dihydroxy-3-[(2E,5S)-5-methoxy-3,7-dimethylocta-2,6-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID: 163195552
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-[(2E,5S)-5-methoxy-3,7-dimethylocta-2,6-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C26H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMZWZXDQVAILGH-SRHDKNENSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -3.813 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.737 |
| Compound Name | (E)-1-[2,4-dihydroxy-3-[(2E,5S)-5-methoxy-3,7-dimethylocta-2,6-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.171481812903226 |
| Inchi | InChI=1S/C26H30O5/c1-17(2)15-21(31-4)16-18(3)5-11-22-25(29)14-12-23(26(22)30)24(28)13-8-19-6-9-20(27)10-7-19/h5-10,12-15,21,27,29-30H,11,16H2,1-4H3/b13-8+,18-5+/t21-/m1/s1 |
| Smiles | CC(=C[C@H](C/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C)OC)C |
| 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