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CAS 575446-95-6 Notoginsenoside S molecular structure lightbox
CAS RN: 575446-95-6

Notoginsenoside S

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  • Product code: starshine_CAS575446-95-6
  • Purity/Analytical Methods: >99.0%
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575446-95-6 / (2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxymethyl]oxane-3,4,5-triol

Standard CAS: 575446-95-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
575446-95-6
Multi CAS
Yes
Molecular Formula
C63H106O30
Molecular Weight
1343.500000
Exact Mass
1342.676892
InChI
InChI=1S/C63H106O30/c1-25(2)10-9-14-63(8,93-56-50(81)44(75)42(73)32(89-56)24-85-54-49(80)43(74)33(88-54)23-84-53-47(78)38(69)28(67)21-82-53)26-11-16-62(7)37(26)27(66)18-35-60(5)15-13-36(59(3,4)34(60)12-17-61(35,62)6)90-57-51(45(76)40(71)30(19-64)86-57)92-58-52(46(77)41(72)31(20-65)87-58)91-55-48(79)39(70)29(68)22-83-55/h10,26-58,64-81H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53-,54+,55-,56-,57-,58-,60-,61+,62+,63-/m0/s1
InChIKey
AZIGQTILUNTIQH-RJLRDNOXSA-N

Computed Properties

Structural Parameters

Heavy atom count
93
Fraction Csp3
0.97
Rotatable bonds
20
H-bond acceptors
30
H-bond donors
18
Molar refractivity
313.46
TPSA
474.9

LogP / Solubility

WLOGP
-4.64
MLOGP
-3.94
XLogP3
-2.7
Consensus LogP
-3.76
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-7.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
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)
-14.21

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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