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CAS 160896-46-8 Hosenkoside G molecular structure lightbox
CAS RN: 160896-46-8

Hosenkoside G

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Batchno.20260601 10mg Out of stock Inquiry
  • Product code: starshine_CAS160896-46-8
  • Purity/Analytical Methods: >99.0%
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160896-46-8 / (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,4a,10a,10b-tetramethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 160896-46-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160896-46-8
Multi CAS
No
Molecular Formula
C47H80O19
Molecular Weight
949.100000
Exact Mass
948.529380
SMILES
C/C(=C/CC[C@@]1(CC[C@@]2([C@@H]([C@H]1O)CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)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](CO7)O)O)O)C)C)C)CO)/CO
InChI
InChI=1S/C47H80O19/c1-23(17-48)7-6-12-47(21-51)16-15-45(4)24(39(47)60)8-9-29-43(2)13-11-30(65-42-38(35(57)33(55)27(19-50)64-42)66-40-36(58)31(53)25(52)20-61-40)44(3,28(43)10-14-46(29,45)5)22-62-41-37(59)34(56)32(54)26(18-49)63-41/h7,24-42,48-60H,6,8-22H2,1-5H3/b23-7-/t24-,25-,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42+,43+,44+,45-,46-,47-/m1/s1
InChIKey
AJUACYVEKRAXEB-QXJSNOIISA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
0.96
Rotatable bonds
14
H-bond acceptors
19
H-bond donors
13
Molar refractivity
230.42
TPSA
318.37

LogP / Solubility

WLOGP
-1.44
MLOGP
-1.18
XLogP3
0.7
Consensus LogP
-0.64
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.31
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)
-9.53

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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