![CAS 773899-29-9 “(2S)-Pinocembrin 7-O-[2”-O-(5”’-O-trans-cinnamoyl)-β-D-apiofuranosyl]-β-D-glucoside” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/773899-29-9.gif)
CAS RN: 773899-29-9
“(2S)-Pinocembrin 7-O-[2”-O-(5”’-O-trans-cinnamoyl)-β-D-apiofuranosyl]-β-D-glucoside”
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.20260211 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS773899-29-9
- Purity/Analytical Methods: >99.0%
773899-29-9 / [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2S)-5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate
Basic Information
CAS
773899-29-9
Multi CAS
No
Molecular Formula
C35H36O14
Molecular Weight
680.600000
Exact Mass
680.210506
InChI
InChI=1S/C35H36O14/c36-16-26-29(40)30(41)31(49-34-32(42)35(43,18-45-34)17-44-27(39)12-11-19-7-3-1-4-8-19)33(48-26)46-21-13-22(37)28-23(38)15-24(47-25(28)14-21)20-9-5-2-6-10-20/h1-14,24,26,29-34,36-37,40-43H,15-18H2/b12-11+/t24-,26+,29+,30-,31+,32-,33+,34-,35+/m0/s1
InChIKey
UKYYHWOZSNNNIL-HCCBDPSZSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
18
Fraction Csp3
0.37
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
6
Molar refractivity
167.26
TPSA
210.9
LogP / Solubility
WLOGP
1.01
MLOGP
0.94
XLogP3
1.8
Consensus LogP
1.25
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble
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)
-6.16
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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