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CAS 156012-92-9 VINAGINSENOSIDE-R3 molecular structure lightbox
CAS RN: 156012-92-9

VINAGINSENOSIDE-R3

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Batchno.20260304 5mg / 10mg Out of stock 5-7 business days Inquiry
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Batchno.20250221 1mg Out of stock Inquiry
  • Product code: starshine_CAS156012-92-9
  • Purity/Analytical Methods: >99.0%
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156012-92-9 / (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 156012-92-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156012-92-9
Multi CAS
No
Molecular Formula
C48H82O17
Molecular Weight
931.200000
Exact Mass
930.555201
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
InChI
InChI=1S/C48H82O17/c1-23(2)10-9-16-48(8,65-42-39(59)36(56)33(53)27(21-50)61-42)25-13-18-46(6)24(25)11-12-30-45(5)17-15-31(44(3,4)29(45)14-19-47(30,46)7)63-43-40(37(57)34(54)28(22-51)62-43)64-41-38(58)35(55)32(52)26(20-49)60-41/h10,24-43,49-59H,9,11-22H2,1-8H3/t24-,25+,26-,27-,28-,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,45+,46-,47-,48+/m1/s1
InChIKey
NJPDRQDELKMUTI-NIUQCDFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Fraction Csp3
0.96
Rotatable bonds
13
H-bond acceptors
17
H-bond donors
11
Molar refractivity
232.19
TPSA
277.91

LogP / Solubility

WLOGP
1
MLOGP
0.97
XLogP3
3.8
Consensus LogP
1.92
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.1
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)
-7.69

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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