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CAS 137592-12-2 Taxifolin 7-rhamnoside molecular structure lightbox
CAS RN: 137592-12-2

Taxifolin 7-rhamnoside

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  • Product code: starshine_CAS137592-12-2
  • Purity/Analytical Methods: >99.0%
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137592-12-2 / (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one

Standard CAS: 137592-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137592-12-2
Multi CAS
No
Molecular Formula
C21H22O11
Molecular Weight
450.400000
Exact Mass
450.116212
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)O[C@@H]([C@H](C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C21H22O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17-25,27-29H,1H3/t7-,15-,17+,18-,19+,20+,21-/m0/s1
InChIKey
HNGAZJABJOAMSW-FHXNIQKESA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
7
Molar refractivity
104.57
TPSA
186.37

LogP / Solubility

WLOGP
-0.31
MLOGP
-0.25
XLogP3
0.2
Consensus LogP
-0.12
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately 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)
-5.69

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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