CAS RN: 147714-71-4
6-O-(3”,4”-Dimethoxycinnamoyl)catalpol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250722 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS147714-71-4
- Purity/Analytical Methods: >99.0%
147714-71-4 / [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Basic Information
CAS
147714-71-4
Multi CAS
No
Molecular Formula
C26H32O13
Molecular Weight
552.500000
Exact Mass
552.184291
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
InChI
InChI=1S/C26H32O13/c1-33-14-5-3-12(9-15(14)34-2)4-6-17(29)37-22-13-7-8-35-24(18(13)26(11-28)23(22)39-26)38-25-21(32)20(31)19(30)16(10-27)36-25/h3-9,13,16,18-25,27-28,30-32H,10-11H2,1-2H3/b6-4+/t13-,16-,18-,19-,20+,21-,22+,23+,24+,25+,26-/m1/s1
InChIKey
UGUWZDBHHDVSKD-JFBQKNIMSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
9
H-bond acceptors
13
H-bond donors
5
Molar refractivity
129
TPSA
186.13
LogP / Solubility
WLOGP
-1.31
MLOGP
-1.11
XLogP3
-0.6
Consensus LogP
-1.01
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly 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)
-7.02
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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