(E)-1-[2,4-dihydroxy-3-[(E,1S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID: 42607624
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| Compound Synonyms | calyxin B, SCHEMBL2228721, LMPK12120293 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-[(E,1S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C35H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHYXVFFHVYUZJU-FCQYSSJYSA-N |
| Fcsp3 | 0.1714285714285714 |
| Logs | -3.583 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.329 |
| Compound Name | (E)-1-[2,4-dihydroxy-3-[(E,1S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.344847055813956 |
| Inchi | InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)20-10-23-8-16-27(38)17-9-23)29(24-11-18-28(39)19-12-24)4-2-3-25(36)13-5-22-6-14-26(37)15-7-22/h2,4,6-12,14-21,25,29,36-39,41-42H,3,5,13H2,1H3/b4-2+,20-10+/t25?,29-/m0/s1 |
| Smiles | COC1=C(C(=C(C(=C1)O)[C@@H](/C=C/CC(CCC2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Pinnanensis (Plant) Rel Props:Source_db:cmaup_ingredients