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CAS 60778-02-1 Quercetin-3-O-b-D-glucose-7-O-b-D-gentiobiosiden molecular structure lightbox
CAS RN: 60778-02-1

Quercetin-3-O-b-D-glucose-7-O-b-D-gentiobiosiden

Product Availability

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250301 10mg In stock Shanghai, Shandong Inquiry
Batchno.20250114 50mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260208 100mg Out of stock Inquiry
Batchno.20260331 25mg In stock Shanghai Inquiry
Batchno.20250506 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS60778-02-1
  • Purity/Analytical Methods: >99.0%
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60778-02-1 / 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Standard CAS: 60778-02-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
60778-02-1
Multi CAS
Yes
Molecular Formula
C33H40O22
Molecular Weight
788.700000
Exact Mass
788.201123
InChI
InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-8-17-21(41)25(45)27(47)32(54-17)50-10-4-13(38)18-14(5-10)51-29(9-1-2-11(36)12(37)3-9)30(22(18)42)55-33-28(48)24(44)20(40)16(7-35)53-33/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1
InChIKey
VUTMUSRYWYUQIK-GZIDCZEMSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
16
Fraction Csp3
0.55
Rotatable bonds
10
H-bond acceptors
22
H-bond donors
14
Molar refractivity
174.34
TPSA
368.81

LogP / Solubility

WLOGP
-5.24
MLOGP
-4.54
XLogP3
-3.6
Consensus LogP
-4.46
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
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)
-11.25

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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