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CAS 96862-01-0 Quercetin 3-O-malonylglucoside molecular structure lightbox
CAS RN: 96862-01-0

Quercetin 3-O-malonylglucoside

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6 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250911 1mg / 5mg / 25mg Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260104 10mg In stock Shanghai Inquiry
Batchno.20250201 1mg In stock Shanghai Inquiry
Batchno.20251227 25mg Out of stock Inquiry
Batchno.20250621 50mg Out of stock Inquiry
Batchno.20250130 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS96862-01-0
  • Purity/Analytical Methods: >99.0%
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96862-01-0 / 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Standard CAS: 96862-01-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96862-01-0
Multi CAS
Yes
Molecular Formula
C24H22O15
Molecular Weight
550.400000
Exact Mass
550.095870
InChI
InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1
InChIKey
NBQPHANHNTWDML-UJKBSQBPSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
8
Molar refractivity
125.1
TPSA
253.88

LogP / Solubility

WLOGP
-0.51
MLOGP
-0.41
XLogP3
0.1
Consensus LogP
-0.27
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-6.44

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
7

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