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CAS 83048-35-5 quercetin 3-sambubioside molecular structure lightbox
CAS RN: 83048-35-5

quercetin 3-sambubioside

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4 package records4 with current stock2 grade groups
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Batchno.20251009 10mg In stock Shanghai Inquiry
Batchno.20250411 25mg In stock Shanghai Inquiry
Batchno.20251222 5mg In stock Shanghai Inquiry
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Batchno.20250209 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS83048-35-5
  • Purity/Analytical Methods: >99.0%
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83048-35-5 / 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Standard CAS: 83048-35-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83048-35-5
Multi CAS
Yes
Molecular Formula
C26H28O16
Molecular Weight
596.500000
Exact Mass
596.137735
InChI
InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1
InChIKey
NKFZLEYLWAFYEH-CJNLAGEVSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
10
Molar refractivity
135.6
TPSA
269.43

LogP / Solubility

WLOGP
-2.08
MLOGP
-1.78
XLogP3
-1.2
Consensus LogP
-1.69
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-7.83

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
9.5

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