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CAS 156764-83-9 Hosenkoside C molecular structure lightbox
CAS RN: 156764-83-9

Hosenkoside C

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  • Product code: starshine_CAS156764-83-9
  • Purity/Analytical Methods: >99.0%
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156764-83-9 / (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,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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: 156764-83-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156764-83-9
Multi CAS
No
Molecular Formula
C48H82O20
Molecular Weight
979.200000
Exact Mass
978.539945
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]([C@H](O7)CO)O)O)O)C)C)C)CO)/CO
InChI
InChI=1S/C48H82O20/c1-23(17-49)7-6-12-48(21-53)16-15-46(4)24(40(48)62)8-9-29-44(2)13-11-30(45(3,28(44)10-14-47(29,46)5)22-63-41-37(60)34(57)31(54)25(18-50)64-41)67-43-39(36(59)33(56)27(20-52)66-43)68-42-38(61)35(58)32(55)26(19-51)65-42/h7,24-43,49-62H,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-,48-/m1/s1
InChIKey
QGMUCGXWCKWHRJ-PFRMLUNBSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Fraction Csp3
0.96
Rotatable bonds
15
H-bond acceptors
20
H-bond donors
14
Molar refractivity
236.43
TPSA
338.6

LogP / Solubility

WLOGP
-2.08
MLOGP
-1.74
XLogP3
0.6
Consensus LogP
-1.07
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.1
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)
-10.17

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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