CAS RN: 1612239-23-2
Myricadenin A
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.20250713 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1612239-23-2
- Purity/Analytical Methods: >99.0%
1612239-23-2 / [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Basic Information
CAS
1612239-23-2
Multi CAS
No
Molecular Formula
C39H40O17
Molecular Weight
780.700000
Exact Mass
780.226550
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)CO)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O
InChI
InChI=1S/C39H40O17/c40-19-28-35(53-31(46)17-8-23-3-12-26(43)13-4-23)37(50)39(21-41,55-28)56-38-36(54-32(47)18-9-24-5-14-27(44)15-6-24)34(49)33(48)29(52-38)20-51-30(45)16-7-22-1-10-25(42)11-2-22/h1-18,28-29,33-38,40-44,48-50H,19-21H2/b16-7+,17-8+,18-9+/t28-,29-,33-,34+,35-,36-,37+,38-,39+/m1/s1
InChIKey
SMVZSPTUXANNGQ-OHRRTPEXSA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
14
H-bond acceptors
17
H-bond donors
8
Molar refractivity
191.68
TPSA
268.43
LogP / Solubility
WLOGP
0.51
MLOGP
0.52
XLogP3
2.1
Consensus LogP
1.04
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.84
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)
-7.12
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
9.5
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