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CAS 120406-37-3 Jionoside B1 molecular structure lightbox
CAS RN: 120406-37-3

Jionoside B1

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  • Product code: starshine_CAS120406-37-3
  • Purity/Analytical Methods: >99.0%
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120406-37-3 / [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Standard CAS: 120406-37-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120406-37-3
Multi CAS
Yes
Molecular Formula
C37H50O20
Molecular Weight
814.800000
Exact Mass
814.289544
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O
InChI
InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1
InChIKey
FXFHFOSEURHWMO-AQHLZYGVSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
15
H-bond acceptors
20
H-bond donors
10
Molar refractivity
189.5
TPSA
302.44

LogP / Solubility

WLOGP
-2.59
MLOGP
-2.2
XLogP3
-1.4
Consensus LogP
-2.06
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
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)
-9.53

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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