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CAS 104109-37-7 11(α)-methoxysaikosaponin F molecular structure lightbox
CAS RN: 104109-37-7

11(α)-methoxysaikosaponin F

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  • Product code: starshine_CAS104109-37-7
  • Purity/Analytical Methods: >99.0%
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104109-37-7 / (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

11alpha-Methoxysaikosaponin f | 11(|A)-methoxysaikosaponin F | orb1684908

Standard CAS: 104109-37-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104109-37-7
Multi CAS
Yes
Molecular Formula
C49H82O18
Molecular Weight
959.200000
Exact Mass
958.550116
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4[C@@H](C=C6[C@]5(C[C@@H]([C@@]7([C@H]6CC(CC7)(C)C)CO)O)C)OC)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
InChI
InChI=1S/C49H82O18/c1-22-31(53)33(55)37(59)42(63-22)67-39-27(20-62-41-36(58)34(56)32(54)26(19-50)64-41)65-43(38(60)35(39)57)66-30-11-12-46(6)28(45(30,4)5)10-13-47(7)40(46)25(61-9)16-23-24-17-44(2,3)14-15-49(24,21-51)29(52)18-48(23,47)8/h16,22,24-43,50-60H,10-15,17-21H2,1-9H3/t22-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,46-,47+,48+,49+/m0/s1
InChIKey
QUBQEHLOFWDOPC-OZRHACRWSA-N
Synonyms
11alpha-Methoxysaikosaponin f 11(|A)-methoxysaikosaponin F orb1684908 CHEMBL4062365 11(+/-)-methoxysaikosaponin F

Computed Properties

Structural Parameters

Heavy atom count
67
Fraction Csp3
0.96
Rotatable bonds
10
H-bond acceptors
18
H-bond donors
11
Molar refractivity
236.19
TPSA
287.14

LogP / Solubility

WLOGP
0.24
MLOGP
0.3
XLogP3
1.5
Consensus LogP
0.68
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.29
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)
-8.4

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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