CAS RN: 121710-02-9
6-O-p-Methoxycinnamoylcatalpol
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.20250923 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS121710-02-9
- Purity/Analytical Methods: >99.0%
121710-02-9 / [(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-(4-methoxyphenyl)prop-2-enoate
Basic Information
CAS
121710-02-9
Multi CAS
No
Molecular Formula
C25H30O12
Molecular Weight
522.500000
Exact Mass
522.173726
SMILES
COC1=CC=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
InChI
InChI=1S/C25H30O12/c1-32-13-5-2-12(3-6-13)4-7-16(28)35-21-14-8-9-33-23(17(14)25(11-27)22(21)37-25)36-24-20(31)19(30)18(29)15(10-26)34-24/h2-9,14-15,17-24,26-27,29-31H,10-11H2,1H3/b7-4+/t14-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
InChIKey
SYHPDMZDZYFZLU-WEWXOPRLSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
5
Molar refractivity
122.44
TPSA
176.9
LogP / Solubility
WLOGP
-1.32
MLOGP
-1.12
XLogP3
-0.6
Consensus LogP
-1.01
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-6.84
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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