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CAS 163047-21-0 Anemarrhenasaponin-I molecular structure lightbox
CAS RN: 163047-21-0

Anemarrhenasaponin-I

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS163047-21-0
  • Purity/Analytical Methods: >99.0%
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163047-21-0 / (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,3R,4R,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 163047-21-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163047-21-0
Multi CAS
No
Molecular Formula
C39H66O14
Molecular Weight
758.900000
Exact Mass
758.445257
SMILES
C[C@H]1[C@H]2[C@H]([C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)O
InChI
InChI=1S/C39H66O14/c1-17(2)8-13-39(48)18(3)25-33(53-39)29(44)26-21-7-6-19-14-20(9-11-37(19,4)22(21)10-12-38(25,26)5)49-36-34(31(46)28(43)24(16-41)51-36)52-35-32(47)30(45)27(42)23(15-40)50-35/h17-36,40-48H,6-16H2,1-5H3/t18-,19+,20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36+,37-,38+,39?/m0/s1
InChIKey
ZNTKLBZCLHHWHW-WPUQNTDPSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Fraction Csp3
1
Rotatable bonds
9
H-bond acceptors
14
H-bond donors
9
Molar refractivity
186.32
TPSA
228.22

LogP / Solubility

WLOGP
0.4
MLOGP
0.41
XLogP3
2.6
Consensus LogP
1.14
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6
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)
-7.07

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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