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CAS 6906-38-3 DELPHINIDIN-3-GLUCOSIDE molecular structure lightbox
CAS RN: 6906-38-3

DELPHINIDIN-3-GLUCOSIDE

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  • Product code: starshine_CAS6906-38-3
  • Purity/Analytical Methods: >99.0%
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6906-38-3 / (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride

Standard CAS: 6906-38-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6906-38-3
Multi CAS
Yes
Molecular Formula
C21H21CLO12
Molecular Weight
500.800000
Exact Mass
500.072154
InChI
InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1
InChIKey
ZJWIIMLSNZOCBP-BTTVDUMLSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
9
Molar refractivity
108.78
TPSA
211.83

LogP / Solubility

WLOGP
-2.91
MLOGP
-2.52
XLogP3
-2.91
Consensus LogP
-2.78
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.98
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)
-7.84

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
5.5

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