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CAS 38820-68-7 Cyanidin 3-sophoroside chloride molecular structure lightbox
CAS RN: 38820-68-7

Cyanidin 3-sophoroside chloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251216 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS38820-68-7
  • Purity/Analytical Methods: >99.0%
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38820-68-7 / (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride

Standard CAS: 38820-68-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
38820-68-7
Multi CAS
Yes
Molecular Formula
C27H31CLO16
Molecular Weight
647.000000
Exact Mass
646.130063
InChI
InChI=1S/C27H30O16.ClH/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9;/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33);1H/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27+;/m1./s1
InChIKey
SGNFWBVNFUISGD-XACLPQKHSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
15
H-bond donors
11
Molar refractivity
139.74
TPSA
270.75

LogP / Solubility

WLOGP
-4.79
MLOGP
-4.16
XLogP3
-4.79
Consensus LogP
-4.58
Log S (ESOL)
-0.64
Class (ESOL)
Very soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.73
Class (SILICOS-IT)
Very 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)
-10.07

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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