Sappanone A
PubChem CID: 9817274
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| Compound Synonyms | SAPPANONE A, 102067-84-5, 104778-14-5, (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxychromen-4-one, (3E)-3-[(3,4-dihydroxyphenyl)methylene]-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one, 659E9Z3J5X, 3-((3,4-Dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 3-((3,4-dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-, (3E)-3-((3,4-dihydroxyphenyl)methylidene)-7-hydroxychromen-4-one, (3E)-3-((3,4-Dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 3-((3,4-dihydroxyphenyl)methylene)-2,3-dihydro-7-hydroxy-, (3E)-, 4H-1-Benzopyran-4-one, 3-[(3,4-dihydroxyphenyl)methylene]-2,3-dihydro-7-hydroxy-, (3E)-, 3-(3,4-Dihydroxybenzylidene)-7-hydroxychroman-4-one, UNII-659E9Z3J5X, CHEMBL249002, SCHEMBL2521583, MS-24041, HY-113556, CS-0062747, Q18355119, (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P12931, P35968, P10721, P00533, P11362, P21802, P08581 |
| Iupac Name | (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C16H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVYZXXBTJHJISR-BJMVGYQFSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.128 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.41 |
| Compound Name | Sappanone A |
| 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 | -3.3894125428571433 |
| Inchi | InChI=1S/C16H12O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-7,17-19H,8H2/b10-5+ |
| Smiles | C1/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)C3=C(O1)C=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Source_db:npass_chem_all