(E)-1-[3-[[2,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID: 127034081
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| Compound Synonyms | CHEMBL3781309 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[3-[[2,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Is Pains | False |
| Molecular Formula | C31H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYVPFQSMLKUERT-BYDSPXIWSA-N |
| Fcsp3 | 0.032258064516129 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (E)-1-[3-[[2,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.147 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 524.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 524.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.019939615384616 |
| Inchi | InChI=1S/C31H24O8/c32-21-7-1-18(2-8-21)5-12-26(34)23-11-14-28(36)25(31(23)39)16-20-15-24(30(38)17-29(20)37)27(35)13-6-19-3-9-22(33)10-4-19/h1-15,17,32-33,36-39H,16H2/b12-5+,13-6+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C(=C(C=C2)O)CC3=CC(=C(C=C3O)O)C(=O)/C=C/C4=CC=C(C=C4)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spatholobus Suberectus (Plant) Rel Props:Source_db:cmaup_ingredients