CAS RN: 182805-65-8
3,4-Cyclohexenoesculetin β-D-galactopyranoside
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250601 | 50mg | Out of stock | Inquiry |
- Product code: starshine_CAS182805-65-8
- Purity/Analytical Methods: >99.0%
182805-65-8 / 2-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
Basic Information
CAS
182805-65-8
Multi CAS
No
Molecular Formula
C19H22O9
Molecular Weight
394.400000
Exact Mass
394.126382
SMILES
C1CCC2=C(C1)C3=CC(=C(C=C3OC2=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C19H22O9/c20-7-14-15(22)16(23)17(24)19(28-14)27-13-6-12-10(5-11(13)21)8-3-1-2-4-9(8)18(25)26-12/h5-6,14-17,19-24H,1-4,7H2/t14-,15+,16+,17-,19-/m1/s1
InChIKey
HDJJDRXZHJRVGA-DIKXUDHVSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
5
Molar refractivity
95.19
TPSA
149.82
LogP / Solubility
WLOGP
-0.44
MLOGP
-0.37
XLogP3
0.3
Consensus LogP
-0.17
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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phosphino]oxy]propyl]-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1-[3-[(4-methoxyphenyl)diphenylmethoxy]propyl]-3,3-dimethyl-, chloride (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/182873-67-2.gif)
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