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CAS 58558-09-1 Saikosaponin B4, Analytical reference molecular structure lightbox
CAS RN: 58558-09-1

Saikosaponin B4, Analytical reference

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Batchno.20250902 20mg In stock Shanghai, Shandong Inquiry
  • Product code: LINS889732
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58558-09-1 / (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 58558-09-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58558-09-1
Multi CAS
Yes
Molecular Formula
C43H72O14
Molecular Weight
813.000000
Exact Mass
812.492207
InChI
InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23+,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35-,36+,37+,39+,40+,41-,42-,43-/m1/s1
InChIKey
GLQYFMRUYWFXGT-TZWHAUNMSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Fraction Csp3
0.95
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
9
Molar refractivity
204.97
TPSA
228.22

LogP / Solubility

WLOGP
1.39
MLOGP
1.29
XLogP3
2.5
Consensus LogP
1.73
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
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)
-6.7

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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