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CAS 58558-08-0 Saikosaponin B1 molecular structure lightbox
CAS RN: 58558-08-0

Saikosaponin B1

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7 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250307 100mg Out of stock Inquiry
Batchno.20260625 10mg In stock Shanghai Inquiry
Batchno.20251010 250mg Out of stock Inquiry
Batchno.20250604 25mg In stock Shanghai Inquiry
Batchno.20250126 50mg In stock Shanghai Inquiry
Batchno.20250224 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251024 5mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS58558-08-0
  • Purity/Analytical Methods: >99.0%
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58558-08-0 / (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 58558-08-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58558-08-0
Multi CAS
Yes
Molecular Formula
C42H68O13
Molecular Weight
781.000000
Exact Mass
780.465992
InChI
InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
InChIKey
WRYJYFCCMSVEPQ-MNIDVGFKSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
0.9
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
9
Molar refractivity
198.76
TPSA
218.99

LogP / Solubility

WLOGP
1.68
MLOGP
1.55
XLogP3
2.5
Consensus LogP
1.91
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
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)
-6.29

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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