(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 73053884
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| Compound Synonyms | CHEMBL3104874 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C24H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCZMHHVFUMWLAY-RMKNXTFCSA-N |
| Fcsp3 | 0.0416666666666666 |
| Logs | -5.201 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.014 |
| Compound Name | (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.12316441935484 |
| Inchi | InChI=1S/C24H16O7/c25-15-7-4-13(5-8-15)6-9-20(28)31-12-14-10-17-22(19(27)11-14)24(30)21-16(23(17)29)2-1-3-18(21)26/h1-11,25-27H,12H2/b9-6+ |
| Smiles | C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)COC(=O)/C=C/C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kniphofia Ensifolia (Plant) Rel Props:Source_db:cmaup_ingredients