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CAS 130551-41-6 Liriope Muscari baily Saponins C molecular structure lightbox
CAS RN: 130551-41-6

Liriope Muscari baily Saponins C

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6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250311 100mg In stock Shanghai Inquiry
Batchno.20260608 250mg Out of stock Inquiry
Batchno.20250726 25mg In stock Shanghai Inquiry
Batchno.20260116 50mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250414 20mg In stock Shanghai, Shandong Inquiry
Batchno.20250318 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS130551-41-6
  • Purity/Analytical Methods: >99.0%
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130551-41-6 / (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 130551-41-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130551-41-6
Multi CAS
No
Molecular Formula
C44H70O17
Molecular Weight
871.000000
Exact Mass
870.461301
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1
InChI
InChI=1S/C44H70O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)58-41-38(60-40-36(53)34(51)33(50)28(15-45)57-40)37(31(48)20(3)56-41)59-39-35(52)32(49)26(47)17-54-39/h6,18-20,22-41,45-53H,7-17H2,1-5H3/t18-,19+,20-,22-,23-,24+,25+,26-,27+,28-,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1
InChIKey
XTGHTMMHUVFPBQ-ZUTFNMMGSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Fraction Csp3
0.95
Rotatable bonds
7
H-bond acceptors
17
H-bond donors
9
Molar refractivity
209.57
TPSA
255.91

LogP / Solubility

WLOGP
-0.18
MLOGP
-0.07
XLogP3
0.5
Consensus LogP
0.08
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.02
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)
-8.16

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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