4'-Demethyleucomin
PubChem CID: 15484393
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| Compound Synonyms | 4'-Demethyleucomin, 34818-83-2, CHEMBL1077616, (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one, (E)-5,7-dihydroxy-3-(4-hydroxybenzylidene)chroman-4-one, BDBM50341670, AKOS032948770, FS-9785, XD161922, 3-[(E)-4-Hydroxybenzylidene]-5,7-dihydroxychroman-4-one, Demethyleucomine, O-Demethyleucomin |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P27338, P21397, n.a. |
| Iupac Name | (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT582, NPT261 |
| Xlogp | 2.8 |
| Molecular Formula | C16H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKCWSPYCHMNVKB-BJMVGYQFSA-N |
| Fcsp3 | 0.0625 |
| Logs | -4.03 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.825 |
| Compound Name | 4'-Demethyleucomin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7359125428571422 |
| Inchi | InChI=1S/C16H12O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-7,17-19H,8H2/b10-5+ |
| Smiles | C1/C(=C\C2=CC=C(C=C2)O)/C(=O)C3=C(C=C(C=C3O1)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bellevalia Eigii (Plant) Rel Props:Source_db:cmaup_ingredients