CAS RN: 1246012-26-9
6-O-trans-p-Coumaroylshanzhiside methyl ester
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.20260328 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1246012-26-9
- Purity/Analytical Methods: >99.0%
1246012-26-9 / methyl (1S,4aS,5R,7S,7aS)-7-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Basic Information
CAS
1246012-26-9
Multi CAS
No
Molecular Formula
C26H32O13
Molecular Weight
552.500000
Exact Mass
552.184291
SMILES
C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O
InChI
InChI=1S/C26H32O13/c1-26(34)9-15(37-17(29)8-5-12-3-6-13(28)7-4-12)18-14(23(33)35-2)11-36-24(19(18)26)39-25-22(32)21(31)20(30)16(10-27)38-25/h3-8,11,15-16,18-22,24-25,27-28,30-32,34H,9-10H2,1-2H3/b8-5+/t15-,16-,18+,19-,20-,21+,22-,24+,25+,26+/m1/s1
InChIKey
ZGUUHRZMAAUFHL-OKHNFGPGSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
6
Molar refractivity
129.07
TPSA
201.67
LogP / Solubility
WLOGP
-1.07
MLOGP
-0.9
XLogP3
-0.3
Consensus LogP
-0.76
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-6.85
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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