![CAS 117591-85-2 [(S)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-2-hydroxypropyl]β-D-glucopyranoside molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/117591-85-2.gif)
CAS RN: 117591-85-2
[(S)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-2-hydroxypropyl]β-D-glucopyranoside
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS117591-85-2
- Purity/Analytical Methods: >99.0%
117591-85-2 / [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Regaloside C | DTXSID001347728 | [(2S)-2-Hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Basic Information
CAS
117591-85-2
Multi CAS
Yes
Molecular Formula
C18H24O11
Molecular Weight
416.400000
Exact Mass
416.131862
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
InChI
InChI=1S/C18H24O11/c19-6-13-15(24)16(25)17(26)18(29-13)28-8-10(20)7-27-14(23)4-2-9-1-3-11(21)12(22)5-9/h1-5,10,13,15-22,24-26H,6-8H2/b4-2+/t10-,13-,15-,16+,17-,18-/m1/s1
InChIKey
DVLNCWXFKKSRQB-NSVVQGBUSA-N
Synonyms
Regaloside C
DTXSID001347728
[(2S)-2-Hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
((2S)-2-hydroxy-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
RefChem:1097967
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
7
Molar refractivity
95.49
TPSA
186.37
LogP / Solubility
WLOGP
-2.17
MLOGP
-1.88
XLogP3
-1.4
Consensus LogP
-1.82
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
Class (SILICOS-IT)
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)
-6.8
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
5.5
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