CAS RN: 136133-08-9
3,7-Di-O-methylducheside 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.20250804 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS136133-08-9
- Purity/Analytical Methods: >99.0%
136133-08-9 / 6,7,14-trimethoxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Basic Information
CAS
136133-08-9
Multi CAS
No
Molecular Formula
C22H20O12
Molecular Weight
476.400000
Exact Mass
476.095476
SMILES
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C(=O)O2)OC
InChI
InChI=1S/C22H20O12/c1-28-10-4-7-12-13-8(21(27)33-18(12)16(10)29-2)5-11(17(30-3)19(13)34-20(7)26)32-22-15(25)14(24)9(23)6-31-22/h4-5,9,14-15,22-25H,6H2,1-3H3/t9-,14+,15-,22+/m1/s1
InChIKey
QXQRDKINPINYFD-SCBIHCBJSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
3
Molar refractivity
115.26
TPSA
167.26
LogP / Solubility
WLOGP
0.33
MLOGP
0.33
XLogP3
0.3
Consensus LogP
0.32
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-5.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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