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CAS 53158-73-9 DELPHINIDIN-3-O-SAMBUBIOSIDE CHLORIDE molecular structure lightbox
CAS RN: 53158-73-9

DELPHINIDIN-3-O-SAMBUBIOSIDE CHLORIDE

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  • Product code: starshine_CAS53158-73-9
  • Purity/Analytical Methods: >99.0%
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53158-73-9 / (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Standard CAS: 53158-73-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53158-73-9
Multi CAS
Yes
Molecular Formula
C26H29O16
Molecular Weight
597.500000
Exact Mass
597.145560
InChI
InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1
InChIKey
TWYYVOVDSNRIJM-AFAGGVQESA-O

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
15
H-bond donors
11
Molar refractivity
135.4
TPSA
270.75

LogP / Solubility

WLOGP
-1.45
MLOGP
-1.23
XLogP3
-1.45
Consensus LogP
-1.38
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly 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)
-7.39

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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