CAS RN: 221257-06-3
7,4′-Di-O-Methylapigenin 5-O-xylosylglucoside
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS221257-06-3
- Purity/Analytical Methods: >99.0%
221257-06-3 / 7-methoxy-2-(4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Basic Information
CAS
221257-06-3
Multi CAS
No
Molecular Formula
C28H32O14
Molecular Weight
592.500000
Exact Mass
592.179206
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)OC
InChI
InChI=1S/C28H32O14/c1-36-13-5-3-12(4-6-13)17-9-15(29)21-18(40-17)7-14(37-2)8-19(21)41-28-26(35)24(33)23(32)20(42-28)11-39-27-25(34)22(31)16(30)10-38-27/h3-9,16,20,22-28,30-35H,10-11H2,1-2H3/t16-,20-,22+,23-,24+,25-,26-,27+,28-/m1/s1
InChIKey
ZTYIRUZJISZADH-AQLOEVPPSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
6
Molar refractivity
142.05
TPSA
206.97
LogP / Solubility
WLOGP
-0.88
MLOGP
-0.73
XLogP3
-1.1
Consensus LogP
-0.9
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-6.96
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5
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- CAS RN: 221289-20-9
- Product Code: starshine_CAS221289-20-9
- Purity/Analytical method: >99.0%
