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CAS 118194-13-1 soyosaponin Ab molecular structure lightbox
CAS RN: 118194-13-1

soyosaponin Ab

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  • Product code: starshine_CAS118194-13-1
  • Purity/Analytical Methods: >99.0%
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118194-13-1 / (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,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-3,4-dihydroxyoxane-2-carboxylic acid

soyosaponin Ab | Acetylsoyasaponin A1 | SCHEMBL29934474

Standard CAS: 118194-13-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118194-13-1
Multi CAS
Yes
Molecular Formula
C67H104O33
Molecular Weight
1437.500000
Exact Mass
1436.645986
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](CO[C@H]([C@@H]2O)O[C@@H]3[C@@H](C(C[C@@H]4[C@]3(CC[C@@]5(C4=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C67H104O33/c1-26(71)87-24-35-48(89-27(2)72)52(90-28(3)73)53(91-29(4)74)61(94-35)96-47-32(75)23-88-57(46(47)83)100-55-54(84)62(5,6)20-31-30-12-13-37-64(8)16-15-38(65(9,25-70)36(64)14-17-67(37,11)66(30,10)19-18-63(31,55)7)95-60-51(44(81)43(80)49(97-60)56(85)86)99-59-50(42(79)40(77)34(22-69)93-59)98-58-45(82)41(78)39(76)33(21-68)92-58/h12,31-55,57-61,68-70,75-84H,13-25H2,1-11H3,(H,85,86)/t31-,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,57-,58-,59-,60+,61-,63+,64-,65+,66+,67+/m0/s1
InChIKey
YZNCIXVBVQRGQN-YUTHWCJWSA-N
Synonyms
soyosaponin Ab Acetylsoyasaponin A1 SCHEMBL29934474

Computed Properties

Structural Parameters

Heavy atom count
100
Fraction Csp3
0.9
Rotatable bonds
19
H-bond acceptors
32
H-bond donors
14
Molar refractivity
330.81
TPSA
497.79

LogP / Solubility

WLOGP
-2.78
MLOGP
-2.3
XLogP3
-0.7
Consensus LogP
-1.93
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.98
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)
-13.46

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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