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CAS 1194056-33-1 Ligupurpuroside C molecular structure lightbox
CAS RN: 1194056-33-1

Ligupurpuroside C

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  • Product code: starshine_CAS1194056-33-1
  • Purity/Analytical Methods: >99.0%
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1194056-33-1 / [(2R,3R,4S,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-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

LIGUPURPUROSIDE C | LigupurpurosideC | [(2R,3R,4S,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-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 1194056-33-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1194056-33-1
Multi CAS
Yes
Molecular Formula
C35H46O17
Molecular Weight
738.700000
Exact Mass
738.273500
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]3O)OCCC4=CC=C(C=C4)O)COC(=O)/C=C/C5=CC=C(C=C5)O)O)C)O)O)O
InChI
InChI=1S/C35H46O17/c1-16-24(39)26(41)28(43)34(48-16)51-31-17(2)49-35(29(44)27(31)42)52-32-25(40)22(15-47-23(38)12-7-18-3-8-20(36)9-4-18)50-33(30(32)45)46-14-13-19-5-10-21(37)11-6-19/h3-12,16-17,22,24-37,39-45H,13-15H2,1-2H3/b12-7+/t16-,17-,22+,24-,25+,26+,27-,28+,29+,30+,31-,32-,33+,34-,35-/m0/s1
InChIKey
ZPGBMGMUFKRLER-CMPWVXOTSA-N
Synonyms
LIGUPURPUROSIDE C LigupurpurosideC [(2R,3R,4S,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-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate orb1684456 beta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->3)-, 6-[(2E)-3-(4-hydroxyphenyl)-2-propenoate]

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
12
H-bond acceptors
17
H-bond donors
9
Molar refractivity
174.99
TPSA
263.75

LogP / Solubility

WLOGP
-1.58
MLOGP
-1.32
XLogP3
-0.9
Consensus LogP
-1.27
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
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)
-8.34

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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