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CAS 20874-52-6 Saikosaponin D molecular structure lightbox
CAS RN: 20874-52-6

Saikosaponin D

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10 package records10 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250916 100mg In stock Shanghai Inquiry
Batchno.20250127 10mg In stock Shanghai Inquiry
Batchno.20250417 1g In stock Shanghai Inquiry
Batchno.20250616 1mg In stock Shanghai Inquiry
Batchno.20250628 250mg In stock Shanghai Inquiry
Batchno.20250514 25mg In stock Shanghai Inquiry
Batchno.20250305 50mg In stock Shanghai Inquiry
Batchno.20250529 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250311 100mg In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20250221 20mg In stock Shanghai, Shandong, Chongqing Inquiry
  • Product code: ICTA3405
  • Purity/Analytical Methods: >98.0%(HPLC)
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20874-52-6 / (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 20874-52-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20874-52-6
Multi CAS
No
Molecular Formula
C42H68O13
Molecular Weight
781.000000
Exact Mass
780.465992
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
InChI
InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
InChIKey
KYWSCMDFVARMPN-LCSVLAELSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
0.95
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
8
Molar refractivity
196.83
TPSA
207.99

LogP / Solubility

WLOGP
1.78
MLOGP
1.63
XLogP3
2.5
Consensus LogP
1.97
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
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)
-6.22

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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