(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5,7-dihydroxy-6-methoxychromen-4-one
PubChem CID: 14779758
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| Compound Synonyms | CHEMBL4563201 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5,7-dihydroxy-6-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUIRIGZNHOTLPQ-RUDMXATFSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.058 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.986 |
| Compound Name | (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5,7-dihydroxy-6-methoxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6630104000000006 |
| Inchi | InChI=1S/C17H14O7/c1-23-17-12(20)6-13-14(16(17)22)15(21)9(7-24-13)4-8-2-3-10(18)11(19)5-8/h2-6,18-20,22H,7H2,1H3/b9-4+ |
| Smiles | COC1=C(C2=C(C=C1O)OC/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients