CAS RN: 138870-96-9
“5””-MethoxyhexahydrocurcuMin”
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250118 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS138870-96-9
- Purity/Analytical Methods: >99.0%
138870-96-9 / 5-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
Basic Information
CAS
138870-96-9
Multi CAS
No
Molecular Formula
C22H28O7
Molecular Weight
404.500000
Exact Mass
404.183503
SMILES
COC1=CC(=CC(=C1O)OC)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O
InChI
InChI=1S/C22H28O7/c1-27-19-10-14(6-9-18(19)25)4-7-16(23)13-17(24)8-5-15-11-20(28-2)22(26)21(12-15)29-3/h6,9-12,17,24-26H,4-5,7-8,13H2,1-3H3
InChIKey
CAQJIHGGUCTKHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
3
Molar refractivity
108.14
TPSA
105.45
LogP / Solubility
WLOGP
3.01
MLOGP
2.67
XLogP3
2.7
Consensus LogP
2.79
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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