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CAS 156791-82-1 Hosenkoside A molecular structure lightbox
CAS RN: 156791-82-1

Hosenkoside A

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251205 100mg Out of stock Inquiry
Batchno.20250618 25mg In stock Shanghai Inquiry
Batchno.20260214 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS156791-82-1
  • Purity/Analytical Methods: >99.0%
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156791-82-1 / (2R,3R,4S,5S,6R)-2-[[(1R,2S,2'S,4aR,4bR,6aS,7R,8S,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2'-[(2S)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 156791-82-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156791-82-1
Multi CAS
No
Molecular Formula
C48H82O20
Molecular Weight
979.200000
Exact Mass
978.539945
SMILES
C[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO1
InChI
InChI=1S/C48H82O20/c1-22(16-49)24-8-13-48(21-62-24)15-14-46(4)23(40(48)61)6-7-29-44(2)11-10-30(45(3,28(44)9-12-47(29,46)5)20-63-41-37(59)34(56)31(53)25(17-50)64-41)67-43-39(36(58)33(55)27(19-52)66-43)68-42-38(60)35(57)32(54)26(18-51)65-42/h22-43,49-61H,6-21H2,1-5H3/t22-,23+,24-,25+,26+,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+/m0/s1
InChIKey
JUKFJOYCFLIWIA-MDQYKXRHSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Fraction Csp3
1
Rotatable bonds
12
H-bond acceptors
20
H-bond donors
13
Molar refractivity
234.49
TPSA
327.6

LogP / Solubility

WLOGP
-1.98
MLOGP
-1.65
XLogP3
0.2
Consensus LogP
-1.14
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble

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)
-10.1

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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