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CAS 139891-98-8 (3-sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside molecular structure lightbox
CAS RN: 139891-98-8

(3-sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside

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6 package records3 with current stock3 grade groups
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Batchno.20260109 1ml In stock Inquiry
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Batchno.20260423 10mg Out of stock Inquiry
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Batchno.20250914 20mg In stock Shanghai, Chongqing Inquiry
Batchno.20251230 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS139891-98-8
  • Purity/Analytical Methods: >99.0%
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139891-98-8 / [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Standard CAS: 139891-98-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139891-98-8
Multi CAS
No
Molecular Formula
C34H42O19
Molecular Weight
754.700000
Exact Mass
754.232029
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O
InChI
InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1
InChIKey
FHIJMQWMMZEFBL-OPSYHMPNSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
15
H-bond acceptors
19
H-bond donors
8
Molar refractivity
176.88
TPSA
279.05

LogP / Solubility

WLOGP
-1.42
MLOGP
-1.18
XLogP3
-0.5
Consensus LogP
-1.03
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
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)
-8.33

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
9

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