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Casticin
CAS: 479-91-4 | C19H18O8
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
479-91-4
Molecular Formula:
C19H18O8
Molecular Mass:
374.35 g/mol
Names and Synonyms:
Casticin
4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-
Flavone, 3′,5-dihydroxy-3,4′,6,7-tetramethoxy-
Casticin
5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one
Vitexicarpin
Casticine
5,3′-Dihydroxy-3,6,7,4′-tetramethoxyflavone
3,6,7,4′-Tetra-O-methyl-5,3′-dihydroxyflavone
Quercetagetin 3,6,7,4′-tetramethyl ether
3,6,7,4′-Tetra-O-methylquercetagetin
5,12-Dihydroxy-2,6,7,13-tetramethoxyflavone
Vitexcarpin
Identifiers:
SMILES:
COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O
InChI:
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Key Properties
Melting Point
186-187 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.35 g/mol | CAS Common Chemistry |
| 374.34500000000014 g/mol | RDKit | |
| 374.10016753599996 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Casticin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC)=C(OC2=CC(OC)=C(OC)C(O)=C12)C=3C=CC(OC)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJQLSMYMOKWUJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-187 °C | CAS Common Chemistry |
| Name | Casticin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 107.59 Ų | RDKit |
| LogP | 2.905600000000002 | RDKit |
| Molar Refractivity | 97.45760000000001 | RDKit |
