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CAS 156980-31-3 β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl O-α-L-arabinofuranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→2)]- molecular structure lightbox
CAS RN: 156980-31-3

β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl O-α-L-arabinofuranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→2)]-

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  • Product code: starshine_CAS156980-31-3
  • Purity/Analytical Methods: >99.0%
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156980-31-3 / (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Standard CAS: 156980-31-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156980-31-3
Multi CAS
No
Molecular Formula
C53H84O23
Molecular Weight
1089.200000
Exact Mass
1088.540339
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
InChI
InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-40(74-44-36(63)33(60)30(57)24(19-54)69-44)38(65)39(41(75-46)42(66)67)73-43-35(62)32(59)26(21-56)70-43/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)/t23-,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41-,43-,44-,45-,46+,50-,51+,52+,53-/m0/s1
InChIKey
XYCUSPPPIYQSLD-MPZQIDBGSA-N

Computed Properties

Structural Parameters

Heavy atom count
76
Fraction Csp3
0.92
Rotatable bonds
12
H-bond acceptors
22
H-bond donors
13
Molar refractivity
257.35
TPSA
370.97

LogP / Solubility

WLOGP
-1.3
MLOGP
-1.04
XLogP3
1.2
Consensus LogP
-0.38
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble

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)
-10.29

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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