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CAS 105558-26-7 ginsenoside Rh3 molecular structure lightbox
CAS RN: 105558-26-7

ginsenoside Rh3

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS105558-26-7
  • Purity/Analytical Methods: >99.0%
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105558-26-7 / (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

Standard CAS: 105558-26-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105558-26-7
Multi CAS
Yes
Molecular Formula
C36H60O7
Molecular Weight
604.900000
Exact Mass
604.433904
SMILES
CC(=CC/C=C(/C)\[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)C
InChI
InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1
InChIKey
PHLXREOMFNVWOH-YAGNRYSRSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
5
Molar refractivity
166.83
TPSA
119.61

LogP / Solubility

WLOGP
5.13
MLOGP
4.56
XLogP3
7
Consensus LogP
5.56
Log S (ESOL)
-6.43
Class (ESOL)
Insoluble
Log S (Ali)
-8.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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