CAS RN: 231288-18-9
6”-O-xylosyl-glycitin
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS231288-18-9
- Purity/Analytical Methods: >99.0%
231288-18-9 / 3-(4-hydroxyphenyl)-6-methoxy-7-[(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
231288-18-9
Multi CAS
No
Molecular Formula
C27H30O14
Molecular Weight
578.500000
Exact Mass
578.163556
SMILES
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[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
InChI
InChI=1S/C27H30O14/c1-36-17-6-13-16(37-8-14(20(13)30)11-2-4-12(28)5-3-11)7-18(17)40-27-25(35)23(33)22(32)19(41-27)10-39-26-24(34)21(31)15(29)9-38-26/h2-8,15,19,21-29,31-35H,9-10H2,1H3/t15-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1
InChIKey
MYJXWCIZOOKQLK-MUCJXJSVSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
7
Molar refractivity
137.16
TPSA
217.97
LogP / Solubility
WLOGP
-1.18
MLOGP
-1
XLogP3
-1.4
Consensus LogP
-1.19
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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)
-7.09
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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