CAS RN: 193969-08-3
10-O-Vanilloylaucubin
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.20260527 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS193969-08-3
- Purity/Analytical Methods: >99.0%
193969-08-3 / [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxy-3-methoxybenzoate
Basic Information
CAS
193969-08-3
Multi CAS
No
Molecular Formula
C23H28O12
Molecular Weight
496.500000
Exact Mass
496.158076
SMILES
COC1=C(C=CC(=C1)C(=O)OCC2=C[C@H]([C@H]3[C@@H]2[C@@H](OC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C23H28O12/c1-31-15-7-10(2-3-13(15)25)21(30)33-9-11-6-14(26)12-4-5-32-22(17(11)12)35-23-20(29)19(28)18(27)16(8-24)34-23/h2-7,12,14,16-20,22-29H,8-9H2,1H3/t12-,14+,16+,17+,18+,19-,20+,22-,23-/m0/s1
InChIKey
VTYVNBXSLBXSGD-IFWLTBFJSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
6
Molar refractivity
114.88
TPSA
184.6
LogP / Solubility
WLOGP
-1.22
MLOGP
-1.04
XLogP3
-1.2
Consensus LogP
-1.15
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-6.62
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
7.5
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