CAS RN: 11075-15-3
Asebotin
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250609 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS11075-15-3
- Purity/Analytical Methods: >99.0%
11075-15-3 / 1-[2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
DTXSID60911840 | 1-[2-hydroxy-4-methoxy-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one | F92968
Basic Information
CAS
11075-15-3
Multi CAS
Yes
Molecular Formula
C22H26O10
Molecular Weight
450.400000
Exact Mass
450.152597
SMILES
COC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)CCC3=CC=C(C=C3)O)O
InChI
InChI=1S/C22H26O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19-24,26-29H,4,7,10H2,1H3/t17-,19-,20+,21-,22-/m1/s1
InChIKey
PQCIBORQLVRFMR-MIUGBVLSSA-N
Synonyms
DTXSID60911840
1-[2-hydroxy-4-methoxy-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
F92968
3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenyl hexopyranoside
3-Hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenyl alpha-L-talopyranoside
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
6
Molar refractivity
109.81
TPSA
166.14
LogP / Solubility
WLOGP
0.1
MLOGP
0.12
XLogP3
0.9
Consensus LogP
0.37
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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