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CAS 31073-32-2 CYANIDIN-3-O-LATHYROSIDE CHLORIDE(SH) molecular structure lightbox
CAS RN: 31073-32-2

CYANIDIN-3-O-LATHYROSIDE CHLORIDE(SH)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260331 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS31073-32-2
  • Purity/Analytical Methods: >99.0%
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31073-32-2 / 2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride

Standard CAS: 31073-32-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31073-32-2
Multi CAS
Yes
Molecular Formula
C26H29CLO15
Molecular Weight
616.900000
Exact Mass
616.119498
InChI
InChI=1S/C26H28O15.ClH/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9;/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31);1H
InChIKey
BWHXEGJOYVNGQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
14
H-bond donors
10
Molar refractivity
133.74
TPSA
250.52

LogP / Solubility

WLOGP
-4.15
MLOGP
-3.6
XLogP3
-4.15
Consensus LogP
-3.97
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.95
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)
-9.43

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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