CAS RN: 1403984-03-1
6′-O-CinnaMoyl-8-epikingisidic acid
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1403984-03-1
- Purity/Analytical Methods: >99.0%
1403984-03-1 / (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
Basic Information
CAS
1403984-03-1
Multi CAS
No
Molecular Formula
C25H28O12
Molecular Weight
520.500000
Exact Mass
520.158076
SMILES
C[C@@H]1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=CC=C4)O)O)O)C(=O)O
InChI
InChI=1S/C25H28O12/c1-12-19-14(9-18(27)35-12)15(23(31)32)10-34-24(19)37-25-22(30)21(29)20(28)16(36-25)11-33-17(26)8-7-13-5-3-2-4-6-13/h2-8,10,12,14,16,19-22,24-25,28-30H,9,11H2,1H3,(H,31,32)/b8-7+/t12-,14-,16-,19-,20-,21+,22-,24+,25+/m1/s1
InChIKey
XPUDIJARFNUSHK-YAXUBKDVSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
4
Molar refractivity
121.94
TPSA
178.28
LogP / Solubility
WLOGP
-0.04
XLogP3
0.1
Consensus LogP
0.02
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
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)
-5.92
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
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