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CAS 57944-18-0 Officinalisinin I molecular structure lightbox
CAS RN: 57944-18-0

Officinalisinin I

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  • Product code: starshine_CAS57944-18-0
  • Purity/Analytical Methods: >99.0%
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57944-18-0 / (2R,3R,4S,5S,6R)-2-[4-[(4S,6R,7S,8R,9S,13S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 57944-18-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57944-18-0
Multi CAS
Yes
Molecular Formula
C45H76O19
Molecular Weight
921.100000
Exact Mass
920.498080
InChI
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1
InChIKey
SORUXVRKWOHYEO-YGNOLRTQSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Fraction Csp3
1
Rotatable bonds
13
H-bond acceptors
19
H-bond donors
12
Molar refractivity
218.98
TPSA
307.37

LogP / Solubility

WLOGP
-1.78
MLOGP
-1.48
XLogP3
0.7
Consensus LogP
-0.85
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
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)
-9.6

Drug-likeness / Medicinal Chemistry

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

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