CAS RN: 55696-57-6
Quercetin 3-O-rutinoside-(1→2)-O-rhamnoside
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260514 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS55696-57-6
- Purity/Analytical Methods: >99.0%
55696-57-6 / 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one
Basic Information
CAS
55696-57-6
Multi CAS
Yes
Molecular Formula
C33H40O20
Molecular Weight
756.700000
Exact Mass
756.211294
InChI
InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1
InChIKey
HKNBJSRIYRDSLB-MAWNCODISA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
16
Fraction Csp3
0.55
Rotatable bonds
8
H-bond acceptors
20
H-bond donors
12
Molar refractivity
171.42
TPSA
328.35
LogP / Solubility
WLOGP
-2.84
MLOGP
-2.43
XLogP3
-2.4
Consensus LogP
-2.56
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-9.35
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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