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CAS 18609-17-1 quercetin-3-O-sophoroside molecular structure lightbox
CAS RN: 18609-17-1

quercetin-3-O-sophoroside

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12 package records12 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250608 100mg In stock Inquiry
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Batchno.20251125 100mg In stock Shanghai Inquiry
Batchno.20251129 10mg In stock Shanghai Inquiry
Batchno.20250430 250mg In stock Shanghai Inquiry
Batchno.20250425 25mg In stock Shanghai Inquiry
Batchno.20251230 50mg In stock Shanghai Inquiry
Batchno.20250405 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250501 1mg In stock Shanghai, Shandong Inquiry
Batchno.20260302 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS18609-17-1
  • Purity/Analytical Methods: >99.0%
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18609-17-1 / 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Standard CAS: 18609-17-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18609-17-1
Multi CAS
No
Molecular Formula
C27H30O17
Molecular Weight
626.500000
Exact Mass
626.148299
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
InChIKey
RDUAJIJVNHKTQC-UJECXLDQSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
17
H-bond donors
11
Molar refractivity
141.61
TPSA
289.66

LogP / Solubility

WLOGP
-2.71
MLOGP
-2.34
XLogP3
-1.2
Consensus LogP
-2.08
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-8.47

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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