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Shinflavanone is a member of flavanones.
Please contact us for price. contact@biofargo.com
| PubChem CID | 197678 |
|---|---|
| Structure |
  |
| Molecular Formula |
C25H26O4 |
| Synonyms |
Shinflavanone 157414-03-4 (2S)-4'-Hydroxy-3'-prenyl-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone (2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one CHEMBL590635 |
| Molecular Weight |
390.5 |
|
|
|
1 Structures
1.12D Structure
|
Chemical Structure Depiction
|
 |
|---|
2 Names and Identifiers
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
2.1.2 InChI
InChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3/t23-/m0/s1
2.1.3 InChIKey
NEIURIYDQMKXIG-QHCPKHFHSA-N
2.1.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)C
2.1.5 Isomeric SMILES
CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)C
2.2 Molecular Formula
C25H26O4
2.3 Other Identifiers
2.3.1 CAS
157414-03-4
2.3.2 DSSTox Substance ID
DTXSID80166259
2.3.3 Wikidata
Q83035477
2.4 Synonyms
2.4.1MeSH Entry Terms
shinflavanone
2.4.2 Depositor-Supplied Synonyms
Shinflavanone
157414-03-4
(2S)-4'-Hydroxy-3'-prenyl-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone
(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
CHEMBL590635
SCHEMBL14100974
DTXSID80166259
CHEBI:175117
BDBM50267182
LMPK12140058
(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-]chromen-4-one
3 Chemical and Physical Properties
3.1 Computed Properties
| Property Name | Property Value | Reference |
|---|---|---|
| Molecular Weight | 390.5 | Computed by PubChem 2.1 (PubChem release 2021.05.07) |
| XLogP3-AA | 5.4 | Computed by XLogP3 3.0 (PubChem release 2021.05.07) |
| Hydrogen Bond Donor Count | 1 | Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07) |
| Hydrogen Bond Acceptor Count | 4 | Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07) |
| Rotatable Bond Count | 3 | Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07) |
| Exact Mass | 390.18310931 | Computed by PubChem 2.1 (PubChem release 2021.05.07) |
| Monoisotopic Mass | 390.18310931 | Computed by PubChem 2.1 (PubChem release 2021.05.07) |
| Topological Polar Surface Area | 55.8 Ų | Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07) |
| Heavy Atom Count | 29 | Computed by PubChem |
| Formal Charge | 0 | Computed by PubChem |
| Complexity | 674 | Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07) |
| Isotope Atom Count | 0 | Computed by PubChem |
| Defined Atom Stereocenter Count | 1 | Computed by PubChem |
| Undefined Atom Stereocenter Count | 0 | Computed by PubChem |
| Defined Bond Stereocenter Count | 0 | Computed by PubChem |
| Undefined Bond Stereocenter Count | 0 | Computed by PubChem |
| Covalently-Bonded Unit Count | 1 | Computed by PubChem |
| Compound Is Canonicalized | Yes | Computed by PubChem (release 2021.05.07) |
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