CAS RN: 147396-01-8
Ligupurpuroside A
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS147396-01-8
- Purity/Analytical Methods: >99.0%
147396-01-8 / [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Basic Information
CAS
147396-01-8
Multi CAS
No
Molecular Formula
C35H46O19
Molecular Weight
770.700000
Exact Mass
770.263329
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]3[C@H]([C@@H](O[C@@H]([C@H]3OC(=O)/C=C/C4=CC(=C(C=C4)O)O)CO)OCCC5=CC(=C(C=C5)O)O)O)C)O)O)O
InChI
InChI=1S/C35H46O19/c1-14-24(42)25(43)27(45)34(49-14)53-30-15(2)50-35(28(46)26(30)44)54-32-29(47)33(48-10-9-17-4-7-19(38)21(40)12-17)51-22(13-36)31(32)52-23(41)8-5-16-3-6-18(37)20(39)11-16/h3-8,11-12,14-15,22,24-40,42-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1
InChIKey
ASXIPLGNTUAGMU-YAHWZRCKSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
12
H-bond acceptors
19
H-bond donors
11
Molar refractivity
178.32
TPSA
304.21
LogP / Solubility
WLOGP
-2.16
MLOGP
-1.84
XLogP3
-1.6
Consensus LogP
-1.87
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
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)
-8.96
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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