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CAS 66466-22-6 Emodin-8-O-beta-gentiobioside molecular structure lightbox
CAS RN: 66466-22-6

Emodin-8-O-beta-gentiobioside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250922 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS66466-22-6
  • Purity/Analytical Methods: >99.0%
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66466-22-6 / 1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

Standard CAS: 66466-22-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
66466-22-6
Multi CAS
Yes
Molecular Formula
C27H30O15
Molecular Weight
594.500000
Exact Mass
594.158470
InChI
InChI=1S/C27H30O15/c1-8-2-10-16(12(30)3-8)21(34)17-11(18(10)31)4-9(29)5-13(17)40-27-25(38)23(36)20(33)15(42-27)7-39-26-24(37)22(35)19(32)14(6-28)41-26/h2-5,14-15,19-20,22-30,32-33,35-38H,6-7H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
CAWCIUJVWYETGQ-ONMHTNRHSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
15
H-bond donors
9
Molar refractivity
134.84
TPSA
253.13

LogP / Solubility

WLOGP
-2.82
MLOGP
-2.43
XLogP3
-1.2
Consensus LogP
-2.15
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-8.35

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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