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CAS 1346522-89-1 Ginsenoside Ra6 molecular structure lightbox
CAS RN: 1346522-89-1

Ginsenoside Ra6

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  • Product code: starshine_CAS1346522-89-1
  • Purity/Analytical Methods: >99.0%
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1346522-89-1 / [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-but-2-enoate

Standard CAS: 1346522-89-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346522-89-1
Multi CAS
No
Molecular Formula
C58H96O24
Molecular Weight
1177.400000
Exact Mass
1176.629154
SMILES
C/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C[C@H]([C@H]6[C@]5(CC[C@@H]6[C@](C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)O)C)C)CO)O)O)O)O)O
InChI
InChI=1S/C58H96O24/c1-10-12-36(62)74-24-31-40(65)43(68)47(72)51(78-31)81-49-45(70)39(64)30(23-60)77-53(49)80-35-16-18-55(6)33(54(35,4)5)15-20-56(7)34(55)21-28(61)37-27(14-19-57(37,56)8)58(9,17-11-13-26(2)3)82-52-48(73)44(69)41(66)32(79-52)25-75-50-46(71)42(67)38(63)29(22-59)76-50/h10,12-13,27-35,37-53,59-61,63-73H,11,14-25H2,1-9H3/b12-10+/t27-,28+,29+,30+,31+,32+,33-,34+,35-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49+,50+,51-,52-,53-,55-,56+,57+,58-/m0/s1
InChIKey
QOGHAXHWJGZEST-XEUUVMKCSA-N

Computed Properties

Structural Parameters

Heavy atom count
82
Fraction Csp3
0.91
Rotatable bonds
18
H-bond acceptors
24
H-bond donors
14
Molar refractivity
284.9
TPSA
383.36

LogP / Solubility

WLOGP
-1.08
MLOGP
-0.83
XLogP3
1.1
Consensus LogP
-0.27
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.58
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)
-10.67

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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