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CAS 79886-49-0 1,2,6-TRI-O-GALLOYL-BETA-D-GLUCOSE molecular structure lightbox
CAS RN: 79886-49-0

1,2,6-TRI-O-GALLOYL-BETA-D-GLUCOSE

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Batchno.20251211 1mg Out of stock Inquiry
  • Product code: starshine_CAS79886-49-0
  • Purity/Analytical Methods: >99.0%
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79886-49-0 / [(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

Standard CAS: 79886-49-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79886-49-0
Multi CAS
Yes
Molecular Formula
C27H24O18
Molecular Weight
636.500000
Exact Mass
636.096264
InChI
InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2/t18?,22?,26-,27?/m1/s1
InChIKey
KCQFLGUEZXYOER-IPKUFKRGSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
8
H-bond acceptors
18
H-bond donors
11
Molar refractivity
139.91
TPSA
310.66

LogP / Solubility

WLOGP
-0.28
MLOGP
-0.19
XLogP3
0.1
Consensus LogP
-0.12
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly 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)
-6.8

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
6.5

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