CAS RN: 32453-36-4
Quercetin 3-O-neohesperidoside
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS32453-36-4
- Purity/Analytical Methods: >99.0%
32453-36-4 / 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Basic Information
CAS
32453-36-4
Multi CAS
Yes
Molecular Formula
C27H30O16
Molecular Weight
610.500000
Exact Mass
610.153385
InChI
InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1
InChIKey
FYBMGZSDYDNBFX-GXPPAHCZSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
10
Molar refractivity
140.2
TPSA
269.43
LogP / Solubility
WLOGP
-1.69
MLOGP
-1.44
XLogP3
-0.7
Consensus LogP
-1.28
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately 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)
-7.64
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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