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CAS 163047-23-2 Anemarrhenasaponin III molecular structure lightbox
CAS RN: 163047-23-2

Anemarrhenasaponin III

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Batchno.20250826 10mg Out of stock Inquiry
  • Product code: starshine_CAS163047-23-2
  • Purity/Analytical Methods: >99.0%
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163047-23-2 / 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 163047-23-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163047-23-2
Multi CAS
No
Molecular Formula
C39H64O14
Molecular Weight
756.900000
Exact Mass
756.429607
SMILES
CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)C)OC1
InChI
InChI=1S/C39H64O14/c1-17-7-12-39(48-16-17)18(2)25-33(53-39)29(44)26-21-6-5-19-13-20(8-10-37(19,3)22(21)9-11-38(25,26)4)49-36-34(31(46)28(43)24(15-41)51-36)52-35-32(47)30(45)27(42)23(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3
InChIKey
FZEHHXRFTMAICH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
14
H-bond donors
8
Molar refractivity
184.38
TPSA
217.22

LogP / Solubility

WLOGP
0.41
MLOGP
0.43
XLogP3
2.3
Consensus LogP
1.05
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble

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)
-7.04

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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