CAS RN: 128700-97-0
Gingerenone A
Product Availability
Choose a grade to view its available package options.
9 package records9 with current stock2 grade groups
- Product code: starshine_CAS128700-97-0
- Purity/Analytical Methods: >99.0%
128700-97-0 / (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
Basic Information
CAS
128700-97-0
Multi CAS
No
Molecular Formula
C21H24O5
Molecular Weight
356.400000
Exact Mass
356.162374
SMILES
COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC)O
InChI
InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+
InChIKey
FWDXZNKYDTXGOT-GQCTYLIASA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
100.11
TPSA
75.99
LogP / Solubility
WLOGP
3.81
MLOGP
3.37
XLogP3
3.7
Consensus LogP
3.63
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 128719-90-4 7-[(1S,2R,3R,4R)-3-[(1E,3R)-3-HYDROXY-4-(4-IODOPHENOXY)-1-BUTENYL]-7-OXABICYCLO[2.2.1]HEPT-2-YL]-5Z-HEPTENOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/128719-90-4.gif)
